4-benzyl-2-[(2-ethylphenyl)methyl]-1-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzodiazepine

C32H34N2O — CID 53383663

IUPAC4-benzyl-2-[(2-ethylphenyl)methyl]-1-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCCc1ccccc1CC1CN(Cc2ccccc2)Cc2ccccc2N1c1ccc(OC)cc1
InChIInChI=1S/C32H34N2O/c1-3-26-13-7-8-14-27(26)21-30-24-33(22-25-11-5-4-6-12-25)23-28-15-9-10-16-32(28)34(30)29-17-19-31(35-2)20-18-29/h4-20,30H,3,21-24H2,1-2H3
InChIKeyIZMZLESQRYALBN-UHFFFAOYSA-N
MW462.64 g/mol
LogP7.02
Rot. Bonds7

About 4-benzyl-2-[(2-ethylphenyl)methyl]-1-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzodiazepine

4-benzyl-2-[(2-ethylphenyl)methyl]-1-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 53383663) has the molecular formula C32H34N2O and a molecular weight of 462.64 g/mol. Its IUPAC name is 4-benzyl-2-[(2-ethylphenyl)methyl]-1-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name4-benzyl-2-[(2-ethylphenyl)methyl]-1-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID53383663
Molecular FormulaC32H34N2O
Molecular Weight462.64 g/mol
Exact Mass462.27
IUPAC Name4-benzyl-2-[(2-ethylphenyl)methyl]-1-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCCc1ccccc1CC1CN(Cc2ccccc2)Cc2ccccc2N1c1ccc(OC)cc1
InChIInChI=1S/C32H34N2O/c1-3-26-13-7-8-14-27(26)21-30-24-33(22-25-11-5-4-6-12-25)23-28-15-9-10-16-32(28)34(30)29-17-19-31(35-2)20-18-29/h4-20,30H,3,21-24H2,1-2H3
InChIKeyIZMZLESQRYALBN-UHFFFAOYSA-N
XLogP7.02
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[(2-ethylphenyl)methyl]-1-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 4-benzyl-2-[(2-ethylphenyl)methyl]-1-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 53383663) is 4-benzyl-2-[(2-ethylphenyl)methyl]-1-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 4-benzyl-2-[(2-ethylphenyl)methyl]-1-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 4-benzyl-2-[(2-ethylphenyl)methyl]-1-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzodiazepine is CCc1ccccc1CC1CN(Cc2ccccc2)Cc2ccccc2N1c1ccc(OC)cc1.
What is the InChIKey of 4-benzyl-2-[(2-ethylphenyl)methyl]-1-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is IZMZLESQRYALBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O/c1-3-26-13-7-8-14-27(26)21-30-24-33(22-25-11-5-4-6-12-25)23-28-15-9-10-16-32(28)34(30)29-17-19-31(35-2)20-18-29/h4-20,30H,3,21-24H2,1-2H3.
What are the key properties of 4-benzyl-2-[(2-ethylphenyl)methyl]-1-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzodiazepine?
4-benzyl-2-[(2-ethylphenyl)methyl]-1-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 462.64 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[(2-ethylphenyl)methyl]-1-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 53383663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).