2-[[2-[4-[Bis(2-chloroethyl)amino]-2-methylphenyl]-3-[(2-hydroxy-3-methoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-6-methoxyphenol
Basic information
- CAS
5118-18-3- Standard SMILES
COc1cccc(CN2CCCN(Cc3cccc(OC)c3O)C2c2ccc(N(CCCl)CCCl)cc2C)c1O- InChIKey
JMJQLVZUSVQOIP-UHFFFAOYSA-N- Molecular formula
- C31H39Cl2N3O4
- Average molar mass
- 588.6 g/mol
- Monoisotopic mass
- 587.2317621
Names & identifiers
- Preferred name
- 2-[[2-[4-[Bis(2-chloroethyl)amino]-2-methylphenyl]-3-[(2-hydroxy-3-methoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-6-methoxyphenol
- IUPAC
- 2-[[2-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-[(2-hydroxy-3-methoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-6-methoxyphenol
Names & synonyms
5118-18-3NSC879052-[[2-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-[(2-hydroxy-3-methoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-6-methoxyphenolCHEMBL423220DTXSID20329083NSC-879052,2'-[(2-{4-[Bis(2-chloroethyl)amino]-2-methylphenyl}-1,3-diazinane-1,3-diyl)bis(methylene)]bis(6-methoxyphenol)
Database identifiers
- CAS
5118-18-3- PubChem CID
- 417217
- DTXSID
DTXSID20329083- ChEMBL
CHEMBL423220
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 68.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 12
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 695
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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