5-[(E)-2-[2-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine

C25H23ClN2O — CID 20632957

IUPAC5-[(E)-2-[2-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine
SMILESCN1CCN=C(/C=C/c2ccccc2OCc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C25H23ClN2O/c1-28-17-16-27-23(22-7-3-4-8-24(22)28)15-12-20-6-2-5-9-25(20)29-18-19-10-13-21(26)14-11-19/h2-15H,16-18H2,1H3/b15-12+
InChIKeyHEODZQISKWYLJL-NTCAYCPXSA-N
MW402.93 g/mol
LogP5.87
Rot. Bonds5

About 5-[(E)-2-[2-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine

5-[(E)-2-[2-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine (PubChem CID 20632957) has the molecular formula C25H23ClN2O and a molecular weight of 402.93 g/mol. Its IUPAC name is 5-[(E)-2-[2-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

Compound Name5-[(E)-2-[2-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine
PubChem CID20632957
Molecular FormulaC25H23ClN2O
Molecular Weight402.93 g/mol
Exact Mass402.15
IUPAC Name5-[(E)-2-[2-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine
SMILESCN1CCN=C(/C=C/c2ccccc2OCc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C25H23ClN2O/c1-28-17-16-27-23(22-7-3-4-8-24(22)28)15-12-20-6-2-5-9-25(20)29-18-19-10-13-21(26)14-11-19/h2-15H,16-18H2,1H3/b15-12+
InChIKeyHEODZQISKWYLJL-NTCAYCPXSA-N
XLogP5.87
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[2-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The IUPAC name of 5-[(E)-2-[2-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine (CID 20632957) is 5-[(E)-2-[2-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine.
What is the SMILES notation for 5-[(E)-2-[2-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The canonical SMILES for 5-[(E)-2-[2-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine is CN1CCN=C(/C=C/c2ccccc2OCc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 5-[(E)-2-[2-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The InChIKey is HEODZQISKWYLJL-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H23ClN2O/c1-28-17-16-27-23(22-7-3-4-8-24(22)28)15-12-20-6-2-5-9-25(20)29-18-19-10-13-21(26)14-11-19/h2-15H,16-18H2,1H3/b15-12+.
What are the key properties of 5-[(E)-2-[2-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine?
5-[(E)-2-[2-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine has a molecular weight of 402.93 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[2-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 20632957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).