4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]azepan-2-one

C15H22N2O2 — CID 81373400

IUPAC4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]azepan-2-one
SMILESCOc1cccc([C@@H](C)NC2CCCNC(=O)C2)c1
InChIInChI=1S/C15H22N2O2/c1-11(12-5-3-7-14(9-12)19-2)17-13-6-4-8-16-15(18)10-13/h3,5,7,9,11,13,17H,4,6,8,10H2,1-2H3,(H,16,18)/t11-,13?/m1/s1
InChIKeyOOMHPJFWROFJPD-JTDNENJMSA-N
MW262.35 g/mol
LogP2.01
Rot. Bonds4

About 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]azepan-2-one

4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]azepan-2-one (PubChem CID 81373400) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]azepan-2-one.

Molecular Properties

Compound Name4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]azepan-2-one
PubChem CID81373400
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]azepan-2-one
SMILESCOc1cccc([C@@H](C)NC2CCCNC(=O)C2)c1
InChIInChI=1S/C15H22N2O2/c1-11(12-5-3-7-14(9-12)19-2)17-13-6-4-8-16-15(18)10-13/h3,5,7,9,11,13,17H,4,6,8,10H2,1-2H3,(H,16,18)/t11-,13?/m1/s1
InChIKeyOOMHPJFWROFJPD-JTDNENJMSA-N
XLogP2.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(3-bromophenyl)ethylamino]azepan-2-one
CID 63903898
4-[1-(3,4-dimethoxyphenyl)ethylamino]azepan-2-one
CID 63905225
N-[(1S)-1-(3-methoxyphenyl)ethyl]azepan-4-amine
CID 103982575
N-[1-(3-methoxyphenyl)ethyl]oxan-3-amine
CID 55188770
3-[1-(3-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066771
N-[(1R)-1-(3-methoxyphenyl)ethyl]oxan-4-amine
CID 81376724
N-[1-(3-methoxyphenyl)ethyl]thian-4-amine
CID 54863730
N-[(1R)-1-(3-methoxyphenyl)ethyl]oxetan-3-amine
CID 81375713
methyl 2-[(2-oxoazepan-4-yl)amino]-2-phenylacetate
CID 63887290
N-[1-(3-methoxyphenyl)ethyl]-1-propan-2-ylazepan-4-amine
CID 65073855
4-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]cyclohexan-1-amine
CID 81376641
N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 81375776

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]azepan-2-one?
The IUPAC name of 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]azepan-2-one (CID 81373400) is 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]azepan-2-one.
What is the SMILES notation for 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]azepan-2-one?
The canonical SMILES for 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]azepan-2-one is COc1cccc([C@@H](C)NC2CCCNC(=O)C2)c1.
What is the InChIKey of 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]azepan-2-one?
The InChIKey is OOMHPJFWROFJPD-JTDNENJMSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11(12-5-3-7-14(9-12)19-2)17-13-6-4-8-16-15(18)10-13/h3,5,7,9,11,13,17H,4,6,8,10H2,1-2H3,(H,16,18)/t11-,13?/m1/s1.
What are the key properties of 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]azepan-2-one?
4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]azepan-2-one has a molecular weight of 262.35 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]azepan-2-one is sourced from PubChem (CID 81373400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).