Basic information
- CAS
136816-67-6- Standard SMILES
CCNc1cccnc1N1CCN(Cc2cc(C)c(OC)c(C)c2)CC1- InChIKey
ZVJUASLGRLJEDC-UHFFFAOYSA-N- Molecular formula
- C21H30N4O
- Average molar mass
- 354.5 g/mol
- Monoisotopic mass
- 354.24196159
Names & identifiers
- Preferred name
- U 80493
- IUPAC
- N-ethyl-2-[4-[(4-methoxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]pyridin-3-amine
- English name
- 3-Pyridinamine, N-ethyl-2-[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-piperazinyl]-
- Molecular formula
- C21H30N4O
- Molecular weight
- 354.49
Names & synonyms
136816-67-6U 80493U-804931-(4-Methoxy-3,5-dimethylbenzyl)-4-(3-(ethylamino)-2-pyridyl)piperazineDTXSID101599373-Pyridinamine, N-ethyl-2-(4-((4-methoxy-3,5-dimethylphenyl)methyl)-1-piperazinyl)-1-(4-Methoxy-3,5-dimethylbenzyl)-4-[3-(ethylamino)-2-pyridyl]piperazine3-Pyridinamine, N-ethyl-2-[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-piperazinyl]-RefChem:386817DTXCID2082428CHEMBL1192060orb1738627
Show more names
SCHEMBL9037849BDBM50524090N-ETHYL-2-{4-[(4-METHOXY-3,5-DIMETHYLPHENYL)METHYL]PIPERAZIN-1-YL}PYRIDIN-3-AMINEN-ethyl-2-[4-[(4-methoxy-3,5-dimethyl-phenyl)methyl]piperazin-1-yl]pyridin-3-amine
Database identifiers
- CAS
136816-67-6- PubChem CID
- 196883
- DTXSID
DTXSID10159937- ChEMBL
CHEMBL1192060- Nikkaji
- J509.685E
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 40.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 401
Physicochemical properties
- Boiling point
- 506.8 · 506.8±50.0 °C(Predicted)
- Density
- 1.118 · 1.118±0.06 g/cm3(Predicted)
- pka
- 9.76 · 9.76±0.30(Predicted)
Chemistry & industry
Applications
DescriptionU 80493 has been studied for its inhibition of human immunodeficiency virus type 1 reverse transcriptase.
Suppliers3 total
奥夫仑医药（四川）有限公司17336178085 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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