(3-methylphenyl)-(2-phenyl-1,4-diazepan-1-yl)methanone

C19H22N2O — CID 82251312

IUPAC(3-methylphenyl)-(2-phenyl-1,4-diazepan-1-yl)methanone
SMILESCc1cccc(C(=O)N2CCCNCC2c2ccccc2)c1
InChIInChI=1S/C19H22N2O/c1-15-7-5-10-17(13-15)19(22)21-12-6-11-20-14-18(21)16-8-3-2-4-9-16/h2-5,7-10,13,18,20H,6,11-12,14H2,1H3
InChIKeyZWUFZEREBIIXPL-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.17
Rot. Bonds2

About (3-methylphenyl)-(2-phenyl-1,4-diazepan-1-yl)methanone

(3-methylphenyl)-(2-phenyl-1,4-diazepan-1-yl)methanone (PubChem CID 82251312) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (3-methylphenyl)-(2-phenyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-methylphenyl)-(2-phenyl-1,4-diazepan-1-yl)methanone
PubChem CID82251312
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(3-methylphenyl)-(2-phenyl-1,4-diazepan-1-yl)methanone
SMILESCc1cccc(C(=O)N2CCCNCC2c2ccccc2)c1
InChIInChI=1S/C19H22N2O/c1-15-7-5-10-17(13-15)19(22)21-12-6-11-20-14-18(21)16-8-3-2-4-9-16/h2-5,7-10,13,18,20H,6,11-12,14H2,1H3
InChIKeyZWUFZEREBIIXPL-UHFFFAOYSA-N
XLogP3.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3-methylphenyl)-(2-phenyl-1,4-diazepan-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-fluorophenyl)-[(2R)-2-phenylpiperazin-1-yl]methanone
CID 94997806
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 120737442
[1-(3-methylbenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357636
[(2S)-2-phenylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 94993839
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone;hydrochloride
CID 120737441
(3-methylphenyl)-[2-(2-methylpropyl)piperazin-1-yl]methanone
CID 82246035
3-methyl-5-(2-phenylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one
CID 155901260
(3,4-dimethylphenyl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120737461
(3-bromophenyl)-[(2R)-2-phenylpyrrolidin-1-yl]methanone
CID 41264423
(2R,3R)-2-methyl-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 122114653
3-[2-(3-fluorophenyl)piperazine-1-carbonyl]-N,N-dimethylbenzamide
CID 120737949
N-[3-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]acetamide
CID 120731720

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-(2-phenyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (3-methylphenyl)-(2-phenyl-1,4-diazepan-1-yl)methanone (CID 82251312) is (3-methylphenyl)-(2-phenyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (3-methylphenyl)-(2-phenyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (3-methylphenyl)-(2-phenyl-1,4-diazepan-1-yl)methanone is Cc1cccc(C(=O)N2CCCNCC2c2ccccc2)c1.
What is the InChIKey of (3-methylphenyl)-(2-phenyl-1,4-diazepan-1-yl)methanone?
The InChIKey is ZWUFZEREBIIXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c1-15-7-5-10-17(13-15)19(22)21-12-6-11-20-14-18(21)16-8-3-2-4-9-16/h2-5,7-10,13,18,20H,6,11-12,14H2,1H3.
What are the key properties of (3-methylphenyl)-(2-phenyl-1,4-diazepan-1-yl)methanone?
(3-methylphenyl)-(2-phenyl-1,4-diazepan-1-yl)methanone has a molecular weight of 294.40 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-(2-phenyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 82251312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).