[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone

C21H32N2O — CID 29348390

IUPAC[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCC[C@H]2CCN2CCCCCC2)cc1
InChIInChI=1S/C21H32N2O/c1-18-9-11-19(12-10-18)21(24)23-16-7-4-8-20(23)13-17-22-14-5-2-3-6-15-22/h9-12,20H,2-8,13-17H2,1H3/t20-/m0/s1
InChIKeyVSKHTSNEOFXCKY-FQEVSTJZSA-N
MW328.50 g/mol
LogP4.26
Rot. Bonds4

About [(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone

[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone (PubChem CID 29348390) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is [(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone
PubChem CID29348390
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCC[C@H]2CCN2CCCCCC2)cc1
InChIInChI=1S/C21H32N2O/c1-18-9-11-19(12-10-18)21(24)23-16-7-4-8-20(23)13-17-22-14-5-2-3-6-15-22/h9-12,20H,2-8,13-17H2,1H3/t20-/m0/s1
InChIKeyVSKHTSNEOFXCKY-FQEVSTJZSA-N
XLogP4.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromophenyl)-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 17011291
phenyl-[(2S)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 40776058
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 23607107
[(2R)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 26819143
phenyl-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 29348343
(3-methylphenyl)-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone;hydrochloride
CID 52984382
pyridin-4-yl-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 95111669
phenyl-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone;hydrochloride
CID 52984889
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 23607119
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propoxyphenyl)methanone
CID 17013777
(2-methylphenyl)-[(2R)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 40776068
[2-(2-aminooxyethyl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 82044979

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone (CID 29348390) is [(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCCC[C@H]2CCN2CCCCCC2)cc1.
What is the InChIKey of [(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is VSKHTSNEOFXCKY-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H32N2O/c1-18-9-11-19(12-10-18)21(24)23-16-7-4-8-20(23)13-17-22-14-5-2-3-6-15-22/h9-12,20H,2-8,13-17H2,1H3/t20-/m0/s1.
What are the key properties of [(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone?
[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 328.50 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 29348390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).