N-(2,2-dimethylpropyl)-4-[3-(3-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide

C21H33N3O2 — CID 110811784

IUPACN-(2,2-dimethylpropyl)-4-[3-(3-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide
SMILESCc1cccc(CCC(=O)N2CCCN(C(=O)NCC(C)(C)C)CC2)c1
InChIInChI=1S/C21H33N3O2/c1-17-7-5-8-18(15-17)9-10-19(25)23-11-6-12-24(14-13-23)20(26)22-16-21(2,3)4/h5,7-8,15H,6,9-14,16H2,1-4H3,(H,22,26)
InChIKeyHNIKWTYWKSVJAS-UHFFFAOYSA-N
MW359.51 g/mol
LogP3.22
Rot. Bonds4

About N-(2,2-dimethylpropyl)-4-[3-(3-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide

N-(2,2-dimethylpropyl)-4-[3-(3-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide (PubChem CID 110811784) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-[3-(3-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-4-[3-(3-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide
PubChem CID110811784
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC NameN-(2,2-dimethylpropyl)-4-[3-(3-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide
SMILESCc1cccc(CCC(=O)N2CCCN(C(=O)NCC(C)(C)C)CC2)c1
InChIInChI=1S/C21H33N3O2/c1-17-7-5-8-18(15-17)9-10-19(25)23-11-6-12-24(14-13-23)20(26)22-16-21(2,3)4/h5,7-8,15H,6,9-14,16H2,1-4H3,(H,22,26)
InChIKeyHNIKWTYWKSVJAS-UHFFFAOYSA-N
XLogP3.22
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(2,2-dimethylpropyl)-4-[3-(3-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide 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

3,3-dimethyl-1-[4-[3-(3-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110799442
N-tert-butyl-4-[3-(3-methylphenyl)propanoyl]piperazine-1-carboxamide
CID 110810943
N-cyclopentyl-4-[3-(3-methylphenyl)propanoyl]piperazine-1-carboxamide
CID 110810944
3-(3-methylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798897
1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)propan-1-one
CID 110797482
3-methyl-1-[4-[3-(3-methylphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110817715
1-[3-(3-methylphenyl)propanoyl]piperidin-4-one
CID 55024615
3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 127121714
2,2-dimethyl-N-[[(3R)-1-[3-(3-methylphenyl)propanoyl]piperidin-3-yl]methyl]propanamide
CID 95334060
7-(3-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one
CID 155528442
N-tert-butyl-4-[3-(4-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide
CID 110811775
N-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide
CID 119060918

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-[3-(3-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2,2-dimethylpropyl)-4-[3-(3-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide (CID 110811784) is N-(2,2-dimethylpropyl)-4-[3-(3-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-4-[3-(3-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-4-[3-(3-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide is Cc1cccc(CCC(=O)N2CCCN(C(=O)NCC(C)(C)C)CC2)c1.
What is the InChIKey of N-(2,2-dimethylpropyl)-4-[3-(3-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide?
The InChIKey is HNIKWTYWKSVJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-17-7-5-8-18(15-17)9-10-19(25)23-11-6-12-24(14-13-23)20(26)22-16-21(2,3)4/h5,7-8,15H,6,9-14,16H2,1-4H3,(H,22,26).
What are the key properties of N-(2,2-dimethylpropyl)-4-[3-(3-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide?
N-(2,2-dimethylpropyl)-4-[3-(3-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide has a molecular weight of 359.51 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-4-[3-(3-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).