3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one

C21H31NO2 — CID 95575791

IUPAC3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)CCC2CCCC2)cc1
InChIInChI=1S/C21H31NO2/c1-24-19-13-11-18(12-14-19)20-9-3-2-6-16-22(20)21(23)15-10-17-7-4-5-8-17/h11-14,17,20H,2-10,15-16H2,1H3/t20-/m0/s1
InChIKeyRJUWRUSBJOCMMS-FQEVSTJZSA-N
MW329.48 g/mol
LogP5.11
Rot. Bonds5

About 3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one

3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one (PubChem CID 95575791) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
PubChem CID95575791
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)CCC2CCCC2)cc1
InChIInChI=1S/C21H31NO2/c1-24-19-13-11-18(12-14-19)20-9-3-2-6-16-22(20)21(23)15-10-17-7-4-5-8-17/h11-14,17,20H,2-10,15-16H2,1H3/t20-/m0/s1
InChIKeyRJUWRUSBJOCMMS-FQEVSTJZSA-N
XLogP5.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.48
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586
7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one
CID 119695933
3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 31797364
(2R)-N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94051830
N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 75415422
2-(4-methoxyphenyl)piperidine-1-carboxamide
CID 69349219
methyl N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 94160238
1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 95042438
5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 60953629
1-[(3S,3aR,7aR)-1-acetyl-3-(4-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-3-cyclopentylpropan-1-one
CID 92549946
3-cyclopentyl-1-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 4046080

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
The IUPAC name of 3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one (CID 95575791) is 3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
The canonical SMILES for 3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one is COc1ccc([C@@H]2CCCCCN2C(=O)CCC2CCCC2)cc1.
What is the InChIKey of 3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
The InChIKey is RJUWRUSBJOCMMS-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H31NO2/c1-24-19-13-11-18(12-14-19)20-9-3-2-6-16-22(20)21(23)15-10-17-7-4-5-8-17/h11-14,17,20H,2-10,15-16H2,1H3/t20-/m0/s1.
What are the key properties of 3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one has a molecular weight of 329.48 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one is sourced from PubChem (CID 95575791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).