3-(azepan-1-yl)-N-(3-chlorophenyl)-3-oxopropanamide

C15H19ClN2O2 — CID 108952689

IUPAC3-(azepan-1-yl)-N-(3-chlorophenyl)-3-oxopropanamide
SMILESO=C(CC(=O)N1CCCCCC1)Nc1cccc(Cl)c1
InChIInChI=1S/C15H19ClN2O2/c16-12-6-5-7-13(10-12)17-14(19)11-15(20)18-8-3-1-2-4-9-18/h5-7,10H,1-4,8-9,11H2,(H,17,19)
InChIKeyQHQQNGIHOQQPBB-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.07
Rot. Bonds3

About 3-(azepan-1-yl)-N-(3-chlorophenyl)-3-oxopropanamide

3-(azepan-1-yl)-N-(3-chlorophenyl)-3-oxopropanamide (PubChem CID 108952689) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-(3-chlorophenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-(3-chlorophenyl)-3-oxopropanamide
PubChem CID108952689
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name3-(azepan-1-yl)-N-(3-chlorophenyl)-3-oxopropanamide
SMILESO=C(CC(=O)N1CCCCCC1)Nc1cccc(Cl)c1
InChIInChI=1S/C15H19ClN2O2/c16-12-6-5-7-13(10-12)17-14(19)11-15(20)18-8-3-1-2-4-9-18/h5-7,10H,1-4,8-9,11H2,(H,17,19)
InChIKeyQHQQNGIHOQQPBB-UHFFFAOYSA-N
XLogP3.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetamide
CID 115745385
N-(3-chlorophenyl)-3-morpholin-4-yl-3-oxopropanamide
CID 108943524
N-(3-chlorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944416
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-chlorophenyl)acetamide
CID 34905366
N-(3-acetylphenyl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942443
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-chlorophenyl)propanamide
CID 55482910
N-(4-chlorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942039
2-(azepan-1-yl)-N-(3-chlorophenyl)-2-oxoacetamide
CID 47335488
3-(azepan-1-yl)-N-(2,6-dichlorophenyl)-3-oxopropanamide
CID 108952754
N-(2,6-dichlorophenyl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942484
N-(3-chlorophenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 2917131
N-(3-chlorophenyl)-3-piperidin-1-ylpropanamide chloride
CID 53313683

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-(3-chlorophenyl)-3-oxopropanamide?
The IUPAC name of 3-(azepan-1-yl)-N-(3-chlorophenyl)-3-oxopropanamide (CID 108952689) is 3-(azepan-1-yl)-N-(3-chlorophenyl)-3-oxopropanamide.
What is the SMILES notation for 3-(azepan-1-yl)-N-(3-chlorophenyl)-3-oxopropanamide?
The canonical SMILES for 3-(azepan-1-yl)-N-(3-chlorophenyl)-3-oxopropanamide is O=C(CC(=O)N1CCCCCC1)Nc1cccc(Cl)c1.
What is the InChIKey of 3-(azepan-1-yl)-N-(3-chlorophenyl)-3-oxopropanamide?
The InChIKey is QHQQNGIHOQQPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c16-12-6-5-7-13(10-12)17-14(19)11-15(20)18-8-3-1-2-4-9-18/h5-7,10H,1-4,8-9,11H2,(H,17,19).
What are the key properties of 3-(azepan-1-yl)-N-(3-chlorophenyl)-3-oxopropanamide?
3-(azepan-1-yl)-N-(3-chlorophenyl)-3-oxopropanamide has a molecular weight of 294.78 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-(3-chlorophenyl)-3-oxopropanamide is sourced from PubChem (CID 108952689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).