1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]ethanone

C16H23ClN2O — CID 60674362

IUPAC1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]ethanone
SMILESCC(NCC(=O)N1CCCCCC1)c1ccccc1Cl
InChIInChI=1S/C16H23ClN2O/c1-13(14-8-4-5-9-15(14)17)18-12-16(20)19-10-6-2-3-7-11-19/h4-5,8-9,13,18H,2-3,6-7,10-12H2,1H3
InChIKeyGAFRPNJJMBAGOG-UHFFFAOYSA-N
MW294.83 g/mol
LogP3.39
Rot. Bonds4

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

1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]ethanone (PubChem CID 60674362) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]ethanone
PubChem CID60674362
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]ethanone
SMILESCC(NCC(=O)N1CCCCCC1)c1ccccc1Cl
InChIInChI=1S/C16H23ClN2O/c1-13(14-8-4-5-9-15(14)17)18-12-16(20)19-10-6-2-3-7-11-19/h4-5,8-9,13,18H,2-3,6-7,10-12H2,1H3
InChIKeyGAFRPNJJMBAGOG-UHFFFAOYSA-N
XLogP3.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-pyrrolidin-1-ylethanone
CID 81378766
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 81376901
2-[4-[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 8598532
1-(azepan-1-yl)-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethanone
CID 81380441
2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-1-pyrrolidin-1-ylethanone
CID 81375206
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8598297
2-[[(1R)-1-phenylethyl]amino]-1-piperidin-1-ylethanone
CID 28564943
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39983067
2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 115663609
N-[1-(2-chlorophenyl)ethyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboxamide
CID 86914240
1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]propan-1-one
CID 60676820
N-carbamoyl-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]acetamide
CID 81377573

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]ethanone (CID 60674362) is 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]ethanone is CC(NCC(=O)N1CCCCCC1)c1ccccc1Cl.
What is the InChIKey of 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]ethanone?
The InChIKey is GAFRPNJJMBAGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-13(14-8-4-5-9-15(14)17)18-12-16(20)19-10-6-2-3-7-11-19/h4-5,8-9,13,18H,2-3,6-7,10-12H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]ethanone?
1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]ethanone has a molecular weight of 294.83 g/mol, XLogP of 3.39, 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]ethanone is sourced from PubChem (CID 60674362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).