2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide

C22H29N3O — CID 55506004

IUPAC2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)C(C)N2CCCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H29N3O/c1-18-8-6-11-21(16-18)23-22(26)19(2)25-13-7-12-24(14-15-25)17-20-9-4-3-5-10-20/h3-6,8-11,16,19H,7,12-15,17H2,1-2H3,(H,23,26)
InChIKeyNLACVHCKWWKPFV-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.53
Rot. Bonds5

About 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide

2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide (PubChem CID 55506004) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide
PubChem CID55506004
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)C(C)N2CCCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H29N3O/c1-18-8-6-11-21(16-18)23-22(26)19(2)25-13-7-12-24(14-15-25)17-20-9-4-3-5-10-20/h3-6,8-11,16,19H,7,12-15,17H2,1-2H3,(H,23,26)
InChIKeyNLACVHCKWWKPFV-UHFFFAOYSA-N
XLogP3.53
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide 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

2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide
CID 42858680
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-phenylpropanamide
CID 55498344
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(3-nitrophenyl)propanamide
CID 46807813
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2,4-dimethylphenyl)propanamide
CID 9275187
(2R)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266116
(2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266113
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266134
(2R)-N-cyclopentyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266173
(2R)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 9266285
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide
CID 8719695
(2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanamide
CID 9258738
(2R)-N-(3-methylphenyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9127732

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide?
The IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide (CID 55506004) is 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide.
What is the SMILES notation for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide?
The canonical SMILES for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)C(C)N2CCCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide?
The InChIKey is NLACVHCKWWKPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-18-8-6-11-21(16-18)23-22(26)19(2)25-13-7-12-24(14-15-25)17-20-9-4-3-5-10-20/h3-6,8-11,16,19H,7,12-15,17H2,1-2H3,(H,23,26).
What are the key properties of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide?
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide has a molecular weight of 351.49 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 55506004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).