1-(azepan-1-yl)-3-(3-chloro-4-methoxyanilino)propan-1-one

C16H23ClN2O2 — CID 109033534

IUPAC1-(azepan-1-yl)-3-(3-chloro-4-methoxyanilino)propan-1-one
SMILESCOc1ccc(NCCC(=O)N2CCCCCC2)cc1Cl
InChIInChI=1S/C16H23ClN2O2/c1-21-15-7-6-13(12-14(15)17)18-9-8-16(20)19-10-4-2-3-5-11-19/h6-7,12,18H,2-5,8-11H2,1H3
InChIKeyUPLVOTOVKUMVHS-UHFFFAOYSA-N
MW310.82 g/mol
LogP3.55
Rot. Bonds5

About 1-(azepan-1-yl)-3-(3-chloro-4-methoxyanilino)propan-1-one

1-(azepan-1-yl)-3-(3-chloro-4-methoxyanilino)propan-1-one (PubChem CID 109033534) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(3-chloro-4-methoxyanilino)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(3-chloro-4-methoxyanilino)propan-1-one
PubChem CID109033534
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name1-(azepan-1-yl)-3-(3-chloro-4-methoxyanilino)propan-1-one
SMILESCOc1ccc(NCCC(=O)N2CCCCCC2)cc1Cl
InChIInChI=1S/C16H23ClN2O2/c1-21-15-7-6-13(12-14(15)17)18-9-8-16(20)19-10-4-2-3-5-11-19/h6-7,12,18H,2-5,8-11H2,1H3
InChIKeyUPLVOTOVKUMVHS-UHFFFAOYSA-N
XLogP3.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013354
3-(3,4-dichloroanilino)-1-piperidin-1-ylpropan-1-one
CID 109013913
N-(3-chloro-4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942046
3-chloro-4-methoxy-N-(2-piperidin-1-ylethyl)aniline
CID 54806952
ethyl 3-(3-chloro-4-methoxyanilino)propanoate
CID 43174181
1-(azetidin-1-yl)-3-(5-chloro-2-methoxyanilino)propan-1-one
CID 75418068
2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28570686
1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 110767076
N-(3-chloro-4-methoxyphenyl)-3-(3-chloro-4-methylanilino)propanamide
CID 109038668
1-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111040302
methyl 3-[(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate
CID 109013882
3-chloro-4-methoxy-N-(3-methylbut-3-enyl)aniline
CID 114471881

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(3-chloro-4-methoxyanilino)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-(3-chloro-4-methoxyanilino)propan-1-one (CID 109033534) is 1-(azepan-1-yl)-3-(3-chloro-4-methoxyanilino)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-(3-chloro-4-methoxyanilino)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-(3-chloro-4-methoxyanilino)propan-1-one is COc1ccc(NCCC(=O)N2CCCCCC2)cc1Cl.
What is the InChIKey of 1-(azepan-1-yl)-3-(3-chloro-4-methoxyanilino)propan-1-one?
The InChIKey is UPLVOTOVKUMVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-21-15-7-6-13(12-14(15)17)18-9-8-16(20)19-10-4-2-3-5-11-19/h6-7,12,18H,2-5,8-11H2,1H3.
What are the key properties of 1-(azepan-1-yl)-3-(3-chloro-4-methoxyanilino)propan-1-one?
1-(azepan-1-yl)-3-(3-chloro-4-methoxyanilino)propan-1-one has a molecular weight of 310.82 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(3-chloro-4-methoxyanilino)propan-1-one is sourced from PubChem (CID 109033534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).