[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone

C20H29ClN2O — CID 23607111

IUPAC[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone
SMILESO=C(c1ccccc1Cl)N1CCCCC1CCN1CCCCCC1
InChIInChI=1S/C20H29ClN2O/c21-19-11-4-3-10-18(19)20(24)23-15-8-5-9-17(23)12-16-22-13-6-1-2-7-14-22/h3-4,10-11,17H,1-2,5-9,12-16H2
InChIKeyBSESPURWKYSJPK-UHFFFAOYSA-N
MW348.92 g/mol
LogP4.60
Rot. Bonds4

About [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone

[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone (PubChem CID 23607111) has the molecular formula C20H29ClN2O and a molecular weight of 348.92 g/mol. Its IUPAC name is [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone
PubChem CID23607111
Molecular FormulaC20H29ClN2O
Molecular Weight348.92 g/mol
Exact Mass348.20
IUPAC Name[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone
SMILESO=C(c1ccccc1Cl)N1CCCCC1CCN1CCCCCC1
InChIInChI=1S/C20H29ClN2O/c21-19-11-4-3-10-18(19)20(24)23-15-8-5-9-17(23)12-16-22-13-6-1-2-7-14-22/h3-4,10-11,17H,1-2,5-9,12-16H2
InChIKeyBSESPURWKYSJPK-UHFFFAOYSA-N
XLogP4.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-methylphenyl)-[(2R)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 40776068
(2-methylphenyl)-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 29339285
[2-(2-chloroethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 63394055
phenyl-[(2S)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 40776058
phenyl-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 29348343
phenyl-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone;hydrochloride
CID 52984889
(2-methylphenyl)-[2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
CID 53193412
[2-(aminomethyl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 81482963
[(2S)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 29348207
[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 29348390
(4-bromophenyl)-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 17011291
pyridin-4-yl-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 95111669

Frequently Asked Questions

What is the IUPAC name of [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone?
The IUPAC name of [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone (CID 23607111) is [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone?
The canonical SMILES for [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone is O=C(c1ccccc1Cl)N1CCCCC1CCN1CCCCCC1.
What is the InChIKey of [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone?
The InChIKey is BSESPURWKYSJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O/c21-19-11-4-3-10-18(19)20(24)23-15-8-5-9-17(23)12-16-22-13-6-1-2-7-14-22/h3-4,10-11,17H,1-2,5-9,12-16H2.
What are the key properties of [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone?
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone has a molecular weight of 348.92 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 23607111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).