Basic information
- CAS
93799-12-3- Standard SMILES
CC1(C)C=C(C(=O)NCCCNC(=O)c2ccccc2C(=O)O)C(C)(C)N1- InChIKey
XBNDGZJADCLPGS-UHFFFAOYSA-N- Molecular formula
- C20H27N3O4
- Average molar mass
- 373.4 g/mol
- Monoisotopic mass
- 373.20015635
Names & identifiers
- Preferred name
- Benzoic acid, 2-(((3-(((2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)carbonyl)amino)propyl)amino)carbonyl)-
- IUPAC
- 2-[3-[(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]propylcarbamoyl]benzoic acid
Names & synonyms
BRN 5998093Benzoic acid, 2-(((3-(((2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)carbonyl)amino)propyl)amino)carbonyl)-93799-12-3DTXSID00239651N-(2,2,5,5-Tetramethyl-3-pyrroline-3-carbonyl)-N'-(2-carboxybenzoyl)-1,3-diaminopropaneRefChem:326584DTXCID50162142CHEMBL15468SCHEMBL73634802-{[3-(2,2,5,5-Tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxamido)propyl]carbamoyl}benzoic acid
Database identifiers
- CAS
93799-12-3- PubChem CID
- 56706
- DTXSID
DTXSID00239651- ChEMBL
CHEMBL15468
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 625
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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