1-(azepan-1-yl)-2-[2-(3-chlorophenyl)ethylamino]ethanone

C16H23ClN2O — CID 109006698

IUPAC1-(azepan-1-yl)-2-[2-(3-chlorophenyl)ethylamino]ethanone
SMILESO=C(CNCCc1cccc(Cl)c1)N1CCCCCC1
InChIInChI=1S/C16H23ClN2O/c17-15-7-5-6-14(12-15)8-9-18-13-16(20)19-10-3-1-2-4-11-19/h5-7,12,18H,1-4,8-11,13H2
InChIKeyFPDCINAJSMBNPR-UHFFFAOYSA-N
MW294.83 g/mol
LogP2.87
Rot. Bonds5

About 1-(azepan-1-yl)-2-[2-(3-chlorophenyl)ethylamino]ethanone

1-(azepan-1-yl)-2-[2-(3-chlorophenyl)ethylamino]ethanone (PubChem CID 109006698) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[2-(3-chlorophenyl)ethylamino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[2-(3-chlorophenyl)ethylamino]ethanone
PubChem CID109006698
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name1-(azepan-1-yl)-2-[2-(3-chlorophenyl)ethylamino]ethanone
SMILESO=C(CNCCc1cccc(Cl)c1)N1CCCCCC1
InChIInChI=1S/C16H23ClN2O/c17-15-7-5-6-14(12-15)8-9-18-13-16(20)19-10-3-1-2-4-11-19/h5-7,12,18H,1-4,8-11,13H2
InChIKeyFPDCINAJSMBNPR-UHFFFAOYSA-N
XLogP2.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-chlorophenyl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 109013303
2-[2-(4-chlorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 60672436
N-[2-(3-chlorophenyl)ethyl]-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942007
N-(3-chlorophenyl)-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetamide
CID 115745385
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111357730
2-(4-phenylbutylamino)-1-pyrrolidin-1-ylethanone
CID 114333519
3-[2-(3-chlorophenyl)ethylamino]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 109032811
2-(3-phenylpropylamino)-1-pyrrolidin-1-ylethanone
CID 60672286
N-[2-(3-chlorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethylamino]acetamide
CID 109002830
2-[2-(3-fluorophenyl)ethylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 43401971
N-[2-(3-chlorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131872
3-[2-(4-chlorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 109013807

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[2-(3-chlorophenyl)ethylamino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[2-(3-chlorophenyl)ethylamino]ethanone (CID 109006698) is 1-(azepan-1-yl)-2-[2-(3-chlorophenyl)ethylamino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[2-(3-chlorophenyl)ethylamino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[2-(3-chlorophenyl)ethylamino]ethanone is O=C(CNCCc1cccc(Cl)c1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[2-(3-chlorophenyl)ethylamino]ethanone?
The InChIKey is FPDCINAJSMBNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c17-15-7-5-6-14(12-15)8-9-18-13-16(20)19-10-3-1-2-4-11-19/h5-7,12,18H,1-4,8-11,13H2.
What are the key properties of 1-(azepan-1-yl)-2-[2-(3-chlorophenyl)ethylamino]ethanone?
1-(azepan-1-yl)-2-[2-(3-chlorophenyl)ethylamino]ethanone has a molecular weight of 294.83 g/mol, XLogP of 2.87, 5 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-[2-(3-chlorophenyl)ethylamino]ethanone is sourced from PubChem (CID 109006698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).