1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]propan-1-one

C17H25ClN2O — CID 60676820

IUPAC1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]propan-1-one
SMILESCC(NC(C)c1ccccc1Cl)C(=O)N1CCCCCC1
InChIInChI=1S/C17H25ClN2O/c1-13(15-9-5-6-10-16(15)18)19-14(2)17(21)20-11-7-3-4-8-12-20/h5-6,9-10,13-14,19H,3-4,7-8,11-12H2,1-2H3
InChIKeyQTDUCNVJYGMEIW-UHFFFAOYSA-N
MW308.85 g/mol
LogP3.78
Rot. Bonds4

About 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]propan-1-one

1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]propan-1-one (PubChem CID 60676820) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]propan-1-one
PubChem CID60676820
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC Name1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]propan-1-one
SMILESCC(NC(C)c1ccccc1Cl)C(=O)N1CCCCCC1
InChIInChI=1S/C17H25ClN2O/c1-13(15-9-5-6-10-16(15)18)19-14(2)17(21)20-11-7-3-4-8-12-20/h5-6,9-10,13-14,19H,3-4,7-8,11-12H2,1-2H3
InChIKeyQTDUCNVJYGMEIW-UHFFFAOYSA-N
XLogP3.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one
CID 81377372
2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-1-piperidin-1-ylpropan-1-one
CID 81383277
2-[1-(2-chlorophenyl)ethylamino]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 18088205
1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]ethanone
CID 60674362
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-propan-2-ylpropanamide
CID 81378852
2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 63068169
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-pyrrolidin-1-ylethanone
CID 81378766
1-(azepan-1-yl)-2-[1-(furan-2-yl)ethylamino]propan-1-one
CID 43401218
(2R)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-methylpropanamide
CID 9410224
1-(azepan-1-yl)-2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]propan-1-one
CID 81353078
1-(azepan-1-yl)-2-[(2-chlorophenyl)methylamino]propan-1-one
CID 43087131
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N,N-dimethylpropanamide
CID 81378293

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]propan-1-one (CID 60676820) is 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]propan-1-one is CC(NC(C)c1ccccc1Cl)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]propan-1-one?
The InChIKey is QTDUCNVJYGMEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-13(15-9-5-6-10-16(15)18)19-14(2)17(21)20-11-7-3-4-8-12-20/h5-6,9-10,13-14,19H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]propan-1-one?
1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]propan-1-one has a molecular weight of 308.85 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]propan-1-one is sourced from PubChem (CID 60676820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).