[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-chloro-4-methoxyphenyl)methanone;hydrochloride

C21H32Cl2N2O2 — CID 52985021

IUPAC[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-chloro-4-methoxyphenyl)methanone;hydrochloride
SMILESCOc1ccc(C(=O)N2CCCCC2CCN2CCCCCC2)cc1Cl.Cl
InChIInChI=1S/C21H31ClN2O2.ClH/c1-26-20-10-9-17(16-19(20)22)21(25)24-14-7-4-8-18(24)11-15-23-12-5-2-3-6-13-23;/h9-10,16,18H,2-8,11-15H2,1H3;1H
InChIKeyYYOCMODPOHLQQA-UHFFFAOYSA-N
MW415.41 g/mol
LogP5.03
Rot. Bonds5

About [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-chloro-4-methoxyphenyl)methanone;hydrochloride

[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-chloro-4-methoxyphenyl)methanone;hydrochloride (PubChem CID 52985021) has the molecular formula C21H32Cl2N2O2 and a molecular weight of 415.41 g/mol. Its IUPAC name is [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-chloro-4-methoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-chloro-4-methoxyphenyl)methanone;hydrochloride
PubChem CID52985021
Molecular FormulaC21H32Cl2N2O2
Molecular Weight415.41 g/mol
Exact Mass414.18
IUPAC Name[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-chloro-4-methoxyphenyl)methanone;hydrochloride
SMILESCOc1ccc(C(=O)N2CCCCC2CCN2CCCCCC2)cc1Cl.Cl
InChIInChI=1S/C21H31ClN2O2.ClH/c1-26-20-10-9-17(16-19(20)22)21(25)24-14-7-4-8-18(24)11-15-23-12-5-2-3-6-13-23;/h9-10,16,18H,2-8,11-15H2,1H3;1H
InChIKeyYYOCMODPOHLQQA-UHFFFAOYSA-N
XLogP5.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-chloro-4-methoxyphenyl)methanone;hydrochloride with MolForge

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Related Compounds

(3,4-dimethoxyphenyl)-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 53193381
1-[2-[1-(3-chloro-4-methoxybenzoyl)piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 70751833
[2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63393532
(2-methoxy-4-methylphenyl)-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 96574706
[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 29348390
(3-methylphenyl)-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone;hydrochloride
CID 52984382
[(2R)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 26819143
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 23607107
(4-bromophenyl)-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 17011291
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone
CID 23607111
phenyl-[(2S)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 40776058
phenyl-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone;hydrochloride
CID 52984889

Frequently Asked Questions

What is the IUPAC name of [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-chloro-4-methoxyphenyl)methanone;hydrochloride?
The IUPAC name of [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-chloro-4-methoxyphenyl)methanone;hydrochloride (CID 52985021) is [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-chloro-4-methoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-chloro-4-methoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-chloro-4-methoxyphenyl)methanone;hydrochloride is COc1ccc(C(=O)N2CCCCC2CCN2CCCCCC2)cc1Cl.Cl.
What is the InChIKey of [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-chloro-4-methoxyphenyl)methanone;hydrochloride?
The InChIKey is YYOCMODPOHLQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O2.ClH/c1-26-20-10-9-17(16-19(20)22)21(25)24-14-7-4-8-18(24)11-15-23-12-5-2-3-6-13-23;/h9-10,16,18H,2-8,11-15H2,1H3;1H.
What are the key properties of [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-chloro-4-methoxyphenyl)methanone;hydrochloride?
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-chloro-4-methoxyphenyl)methanone;hydrochloride has a molecular weight of 415.41 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-chloro-4-methoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 52985021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).