2-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide

C15H19ClN2O2 — CID 47335495

IUPAC2-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide
SMILESCc1c(Cl)cccc1NC(=O)C(=O)N1CCCCCC1
InChIInChI=1S/C15H19ClN2O2/c1-11-12(16)7-6-8-13(11)17-14(19)15(20)18-9-4-2-3-5-10-18/h6-8H,2-5,9-10H2,1H3,(H,17,19)
InChIKeyXYIKTWKWTWRBGT-UHFFFAOYSA-N
MW294.78 g/mol
LogP2.99
Rot. Bonds1

About 2-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide

2-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide (PubChem CID 47335495) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide
PubChem CID47335495
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name2-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide
SMILESCc1c(Cl)cccc1NC(=O)C(=O)N1CCCCCC1
InChIInChI=1S/C15H19ClN2O2/c1-11-12(16)7-6-8-13(11)17-14(19)15(20)18-9-4-2-3-5-10-18/h6-8H,2-5,9-10H2,1H3,(H,17,19)
InChIKeyXYIKTWKWTWRBGT-UHFFFAOYSA-N
XLogP2.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.99
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-(2,3-dimethylphenyl)-2-oxoacetamide
CID 47335483
2-(4-benzhydrylpiperazin-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide
CID 44902567
N-(3-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902560
N-(2,6-dichlorophenyl)-2-oxo-2-pyrrolidin-1-ylacetamide
CID 3450597
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
1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318390
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108823632
N-(2,4-dichlorophenyl)-2-oxo-2-piperidin-1-ylacetamide
CID 2194372
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
N-(3-chloro-2-methylphenyl)-N'-(4-methylpiperazin-1-yl)oxamide
CID 45000333
N-(3-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
CID 99591307

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide?
The IUPAC name of 2-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide (CID 47335495) is 2-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide is Cc1c(Cl)cccc1NC(=O)C(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide?
The InChIKey is XYIKTWKWTWRBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-11-12(16)7-6-8-13(11)17-14(19)15(20)18-9-4-2-3-5-10-18/h6-8H,2-5,9-10H2,1H3,(H,17,19).
What are the key properties of 2-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide?
2-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide has a molecular weight of 294.78 g/mol, XLogP of 2.99, 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-(3-chloro-2-methylphenyl)-2-oxoacetamide is sourced from PubChem (CID 47335495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).