1-(1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(4-methylcyclohexyl)butan-1-one

C28H38N2O — CID 166327436

IUPAC1-(1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(4-methylcyclohexyl)butan-1-one
SMILESCCC(C(=O)N1CC(C)CN(Cc2ccccc2)c2ccccc21)C1CCC(C)CC1
InChIInChI=1S/C28H38N2O/c1-4-25(24-16-14-21(2)15-17-24)28(31)30-19-22(3)18-29(20-23-10-6-5-7-11-23)26-12-8-9-13-27(26)30/h5-13,21-22,24-25H,4,14-20H2,1-3H3
InChIKeyJEJRNZFDSPIFCE-UHFFFAOYSA-N
MW418.63 g/mol
LogP6.53
Rot. Bonds5

About 1-(1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(4-methylcyclohexyl)butan-1-one

1-(1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(4-methylcyclohexyl)butan-1-one (PubChem CID 166327436) has the molecular formula C28H38N2O and a molecular weight of 418.63 g/mol. Its IUPAC name is 1-(1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(4-methylcyclohexyl)butan-1-one.

Molecular Properties

Compound Name1-(1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(4-methylcyclohexyl)butan-1-one
PubChem CID166327436
Molecular FormulaC28H38N2O
Molecular Weight418.63 g/mol
Exact Mass418.30
IUPAC Name1-(1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(4-methylcyclohexyl)butan-1-one
SMILESCCC(C(=O)N1CC(C)CN(Cc2ccccc2)c2ccccc21)C1CCC(C)CC1
InChIInChI=1S/C28H38N2O/c1-4-25(24-16-14-21(2)15-17-24)28(31)30-19-22(3)18-29(20-23-10-6-5-7-11-23)26-12-8-9-13-27(26)30/h5-13,21-22,24-25H,4,14-20H2,1-3H3
InChIKeyJEJRNZFDSPIFCE-UHFFFAOYSA-N
XLogP6.53
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.63
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(4-methylcyclohexyl)butan-1-one?
The IUPAC name of 1-(1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(4-methylcyclohexyl)butan-1-one (CID 166327436) is 1-(1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(4-methylcyclohexyl)butan-1-one.
What is the SMILES notation for 1-(1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(4-methylcyclohexyl)butan-1-one?
The canonical SMILES for 1-(1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(4-methylcyclohexyl)butan-1-one is CCC(C(=O)N1CC(C)CN(Cc2ccccc2)c2ccccc21)C1CCC(C)CC1.
What is the InChIKey of 1-(1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(4-methylcyclohexyl)butan-1-one?
The InChIKey is JEJRNZFDSPIFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O/c1-4-25(24-16-14-21(2)15-17-24)28(31)30-19-22(3)18-29(20-23-10-6-5-7-11-23)26-12-8-9-13-27(26)30/h5-13,21-22,24-25H,4,14-20H2,1-3H3.
What are the key properties of 1-(1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(4-methylcyclohexyl)butan-1-one?
1-(1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(4-methylcyclohexyl)butan-1-one has a molecular weight of 418.63 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(4-methylcyclohexyl)butan-1-one is sourced from PubChem (CID 166327436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).