3-(azepan-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide

C19H28N2O2 — CID 108961716

IUPAC3-(azepan-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide
SMILESCc1ccccc1CNC(=O)C(C)(C)C(=O)N1CCCCCC1
InChIInChI=1S/C19H28N2O2/c1-15-10-6-7-11-16(15)14-20-17(22)19(2,3)18(23)21-12-8-4-5-9-13-21/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3,(H,20,22)
InChIKeyFAQVRSBSPGHENG-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.04
Rot. Bonds4

About 3-(azepan-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide

3-(azepan-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide (PubChem CID 108961716) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-(azepan-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide.

Molecular Properties

Compound Name3-(azepan-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide
PubChem CID108961716
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name3-(azepan-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide
SMILESCc1ccccc1CNC(=O)C(C)(C)C(=O)N1CCCCCC1
InChIInChI=1S/C19H28N2O2/c1-15-10-6-7-11-16(15)14-20-17(22)19(2,3)18(23)21-12-8-4-5-9-13-21/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3,(H,20,22)
InChIKeyFAQVRSBSPGHENG-UHFFFAOYSA-N
XLogP3.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(azepan-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide 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-(4-ethylpiperazin-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide
CID 108960856
3-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide
CID 108962428
N-[(2-methylphenyl)methyl]piperidine-1-carboxamide
CID 108897154
3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide
CID 108961688
2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 108961700
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanamide
CID 108958742
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958363
N-(furan-2-ylmethyl)-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958739
N-[(2-chlorophenyl)methyl]-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108961025
N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanamide
CID 108962425
N-[(2-methylphenyl)methyl]-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetamide
CID 30738049
N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958370

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide?
The IUPAC name of 3-(azepan-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide (CID 108961716) is 3-(azepan-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide.
What is the SMILES notation for 3-(azepan-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide?
The canonical SMILES for 3-(azepan-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide is Cc1ccccc1CNC(=O)C(C)(C)C(=O)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide?
The InChIKey is FAQVRSBSPGHENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-15-10-6-7-11-16(15)14-20-17(22)19(2,3)18(23)21-12-8-4-5-9-13-21/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3,(H,20,22).
What are the key properties of 3-(azepan-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide?
3-(azepan-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide has a molecular weight of 316.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide is sourced from PubChem (CID 108961716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).