N-[3-(azepane-1-carbonyl)phenyl]-4-chlorobutanamide

C17H23ClN2O2 — CID 26159666

IUPACN-[3-(azepane-1-carbonyl)phenyl]-4-chlorobutanamide
SMILESO=C(CCCCl)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H23ClN2O2/c18-10-6-9-16(21)19-15-8-5-7-14(13-15)17(22)20-11-3-1-2-4-12-20/h5,7-8,13H,1-4,6,9-12H2,(H,19,21)
InChIKeyXWUUYOZBBYYATA-UHFFFAOYSA-N
MW322.84 g/mol
LogP3.66
Rot. Bonds5

About N-[3-(azepane-1-carbonyl)phenyl]-4-chlorobutanamide

N-[3-(azepane-1-carbonyl)phenyl]-4-chlorobutanamide (PubChem CID 26159666) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is N-[3-(azepane-1-carbonyl)phenyl]-4-chlorobutanamide.

Molecular Properties

Compound NameN-[3-(azepane-1-carbonyl)phenyl]-4-chlorobutanamide
PubChem CID26159666
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC NameN-[3-(azepane-1-carbonyl)phenyl]-4-chlorobutanamide
SMILESO=C(CCCCl)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H23ClN2O2/c18-10-6-9-16(21)19-15-8-5-7-14(13-15)17(22)20-11-3-1-2-4-12-20/h5,7-8,13H,1-4,6,9-12H2,(H,19,21)
InChIKeyXWUUYOZBBYYATA-UHFFFAOYSA-N
XLogP3.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(piperidine-1-carbonyl)phenyl]tetradecanamide
CID 54791960
5-oxo-5-phenyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]pentanamide
CID 110353707
N-[3-[[2-[3-(azepane-1-carbonyl)anilino]acetyl]amino]phenyl]hexanamide
CID 54841375
4-amino-N-[3-(piperidine-1-carbonyl)phenyl]pentanamide;hydrochloride
CID 120560909
2-(methylamino)-N-[3-(piperidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 119740126
3-(2-fluorophenyl)-N-[3-(piperidine-1-carbonyl)phenyl]propanamide
CID 55862325
3-(2-aminophenyl)-N-[3-(piperidine-1-carbonyl)phenyl]propanamide;hydrochloride
CID 120609510
benzyl N-[4-oxo-4-[3-(piperidine-1-carbonyl)anilino]butyl]carbamate
CID 55892585
3-(4-chlorobutanoylamino)-N-cyclohexylbenzamide
CID 17170672
2-(2-chloroanilino)-N-[3-(piperidine-1-carbonyl)phenyl]acetamide
CID 54810249
N-(3-acetamidophenyl)-2-[3-(azepane-1-carbonyl)anilino]acetamide
CID 54841554
4-(2-fluorophenyl)-4-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]butanamide
CID 110624077

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-4-chlorobutanamide?
The IUPAC name of N-[3-(azepane-1-carbonyl)phenyl]-4-chlorobutanamide (CID 26159666) is N-[3-(azepane-1-carbonyl)phenyl]-4-chlorobutanamide.
What is the SMILES notation for N-[3-(azepane-1-carbonyl)phenyl]-4-chlorobutanamide?
The canonical SMILES for N-[3-(azepane-1-carbonyl)phenyl]-4-chlorobutanamide is O=C(CCCCl)Nc1cccc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[3-(azepane-1-carbonyl)phenyl]-4-chlorobutanamide?
The InChIKey is XWUUYOZBBYYATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c18-10-6-9-16(21)19-15-8-5-7-14(13-15)17(22)20-11-3-1-2-4-12-20/h5,7-8,13H,1-4,6,9-12H2,(H,19,21).
What are the key properties of N-[3-(azepane-1-carbonyl)phenyl]-4-chlorobutanamide?
N-[3-(azepane-1-carbonyl)phenyl]-4-chlorobutanamide has a molecular weight of 322.84 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepane-1-carbonyl)phenyl]-4-chlorobutanamide is sourced from PubChem (CID 26159666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).