1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethyl-methylamino]ethanone

C17H25ClN2O — CID 60505189

IUPAC1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethyl-methylamino]ethanone
SMILESCC(c1ccccc1Cl)N(C)CC(=O)N1CCCCCC1
InChIInChI=1S/C17H25ClN2O/c1-14(15-9-5-6-10-16(15)18)19(2)13-17(21)20-11-7-3-4-8-12-20/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3
InChIKeyJOWXETNRMQSOBI-UHFFFAOYSA-N
MW308.85 g/mol
LogP3.74
Rot. Bonds4

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

1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethyl-methylamino]ethanone (PubChem CID 60505189) 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)ethyl-methylamino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethyl-methylamino]ethanone
PubChem CID60505189
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC Name1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethyl-methylamino]ethanone
SMILESCC(c1ccccc1Cl)N(C)CC(=O)N1CCCCCC1
InChIInChI=1S/C17H25ClN2O/c1-14(15-9-5-6-10-16(15)18)19(2)13-17(21)20-11-7-3-4-8-12-20/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3
InChIKeyJOWXETNRMQSOBI-UHFFFAOYSA-N
XLogP3.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2-fluorophenyl)ethyl-methylamino]-1-piperazin-1-ylethanone
CID 61018397
1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]ethanone
CID 60674362
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-pyrrolidin-1-ylethanone
CID 81378766
2-[methyl(1-phenylethyl)amino]-1-piperazin-1-ylethanone
CID 61018802
N-[1-(2-hydroxyphenyl)ethyl]-N-methylpiperidine-1-carboxamide
CID 112725664
2-[1-(2-chlorophenyl)ethyl-methylamino]-N-methyl-N-phenylacetamide
CID 60505511
2-[1-(2-chlorophenyl)ethyl-methylamino]-N-ethylacetamide
CID 60505315
3-amino-3-(2-chlorophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 44890909
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 51934519
2-[1-(2-chlorophenyl)ethyl-methylamino]-1-(2-methylphenyl)ethanone
CID 62980408
N-tert-butyl-2-[1-(2-chlorophenyl)ethyl-methylamino]acetamide
CID 84831983
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-chlorophenyl)acetamide
CID 113171182

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethyl-methylamino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethyl-methylamino]ethanone (CID 60505189) is 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethyl-methylamino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethyl-methylamino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethyl-methylamino]ethanone is CC(c1ccccc1Cl)N(C)CC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethyl-methylamino]ethanone?
The InChIKey is JOWXETNRMQSOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-14(15-9-5-6-10-16(15)18)19(2)13-17(21)20-11-7-3-4-8-12-20/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethyl-methylamino]ethanone?
1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethyl-methylamino]ethanone has a molecular weight of 308.85 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 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)ethyl-methylamino]ethanone is sourced from PubChem (CID 60505189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).