2-(azepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide

C16H22N2O2 — CID 47335483

IUPAC2-(azepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide
SMILESCc1cccc(NC(=O)C(=O)N2CCCCCC2)c1C
InChIInChI=1S/C16H22N2O2/c1-12-8-7-9-14(13(12)2)17-15(19)16(20)18-10-5-3-4-6-11-18/h7-9H,3-6,10-11H2,1-2H3,(H,17,19)
InChIKeyWMRSTAHCDNLATO-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.64
Rot. Bonds1

About 2-(azepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide

2-(azepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide (PubChem CID 47335483) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide
PubChem CID47335483
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-(azepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide
SMILESCc1cccc(NC(=O)C(=O)N2CCCCCC2)c1C
InChIInChI=1S/C16H22N2O2/c1-12-8-7-9-14(13(12)2)17-15(19)16(20)18-10-5-3-4-6-11-18/h7-9H,3-6,10-11H2,1-2H3,(H,17,19)
InChIKeyWMRSTAHCDNLATO-UHFFFAOYSA-N
XLogP2.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide
CID 47335495
2-(1,4-diazepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide
CID 43327572
N-(2-hydroxyphenyl)-2-oxo-2-piperidin-1-ylacetamide
CID 108514226
2-(4-benzylpiperidin-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide
CID 44902552
N-(2,3-dimethylphenyl)-4-(piperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146000
N'-(2,3-dimethylphenyl)-N-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108986873
N-(2,3-dichlorophenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108500858
2-(2,3-dimethylanilino)-N-(2,3-dimethylphenyl)-2-sulfanylideneacetamide
CID 3596672
2-(2,3-dimethylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 42912733
N-(2-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylacetamide
CID 550974
N-(1H-indol-4-yl)-2-oxo-2-piperidin-1-ylacetamide
CID 45493554
3-(2,3-dimethylanilino)-1-piperidin-1-ylpropan-1-one
CID 109013836

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide?
The IUPAC name of 2-(azepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide (CID 47335483) is 2-(azepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide is Cc1cccc(NC(=O)C(=O)N2CCCCCC2)c1C.
What is the InChIKey of 2-(azepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide?
The InChIKey is WMRSTAHCDNLATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12-8-7-9-14(13(12)2)17-15(19)16(20)18-10-5-3-4-6-11-18/h7-9H,3-6,10-11H2,1-2H3,(H,17,19).
What are the key properties of 2-(azepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide?
2-(azepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide has a molecular weight of 274.36 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide is sourced from PubChem (CID 47335483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).