1-methyl-5-[(E)-2-(3-phenoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride

C24H24Cl2N2O — CID 22742311

IUPAC1-methyl-5-[(E)-2-(3-phenoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
SMILESCN1CCN=C(/C=C/c2cccc(Oc3ccccc3)c2)c2ccccc21.Cl.Cl
InChIInChI=1S/C24H22N2O.2ClH/c1-26-17-16-25-23(22-12-5-6-13-24(22)26)15-14-19-8-7-11-21(18-19)27-20-9-3-2-4-10-20;;/h2-15,18H,16-17H2,1H3;2*1H/b15-14+;;
InChIKeyLBNLOQLVECHNEU-NSKUCRDLSA-N
MW427.38 g/mol
LogP6.27
Rot. Bonds4

About 1-methyl-5-[(E)-2-(3-phenoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride

1-methyl-5-[(E)-2-(3-phenoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride (PubChem CID 22742311) has the molecular formula C24H24Cl2N2O and a molecular weight of 427.38 g/mol. Its IUPAC name is 1-methyl-5-[(E)-2-(3-phenoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride.

Molecular Properties

Compound Name1-methyl-5-[(E)-2-(3-phenoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
PubChem CID22742311
Molecular FormulaC24H24Cl2N2O
Molecular Weight427.38 g/mol
Exact Mass426.13
IUPAC Name1-methyl-5-[(E)-2-(3-phenoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
SMILESCN1CCN=C(/C=C/c2cccc(Oc3ccccc3)c2)c2ccccc21.Cl.Cl
InChIInChI=1S/C24H22N2O.2ClH/c1-26-17-16-25-23(22-12-5-6-13-24(22)26)15-14-19-8-7-11-21(18-19)27-20-9-3-2-4-10-20;;/h2-15,18H,16-17H2,1H3;2*1H/b15-14+;;
InChIKeyLBNLOQLVECHNEU-NSKUCRDLSA-N
XLogP6.27
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(E)-2-(3-phenoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride?
The IUPAC name of 1-methyl-5-[(E)-2-(3-phenoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride (CID 22742311) is 1-methyl-5-[(E)-2-(3-phenoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride.
What is the SMILES notation for 1-methyl-5-[(E)-2-(3-phenoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride?
The canonical SMILES for 1-methyl-5-[(E)-2-(3-phenoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride is CN1CCN=C(/C=C/c2cccc(Oc3ccccc3)c2)c2ccccc21.Cl.Cl.
What is the InChIKey of 1-methyl-5-[(E)-2-(3-phenoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride?
The InChIKey is LBNLOQLVECHNEU-NSKUCRDLSA-N. The full InChI is InChI=1S/C24H22N2O.2ClH/c1-26-17-16-25-23(22-12-5-6-13-24(22)26)15-14-19-8-7-11-21(18-19)27-20-9-3-2-4-10-20;;/h2-15,18H,16-17H2,1H3;2*1H/b15-14+;;.
What are the key properties of 1-methyl-5-[(E)-2-(3-phenoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride?
1-methyl-5-[(E)-2-(3-phenoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride has a molecular weight of 427.38 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(E)-2-(3-phenoxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodiazepine;dihydrochloride is sourced from PubChem (CID 22742311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).