1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone

C20H27ClN2O2 — CID 121146440

IUPAC1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCCCC(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C20H27ClN2O2/c1-15(24)22-12-9-17(10-13-22)20(25)23-11-3-2-4-18(14-23)16-5-7-19(21)8-6-16/h5-8,17-18H,2-4,9-14H2,1H3
InChIKeySKOLKRJGQKISBR-UHFFFAOYSA-N
MW362.90 g/mol
LogP3.69
Rot. Bonds2

About 1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 121146440) has the molecular formula C20H27ClN2O2 and a molecular weight of 362.90 g/mol. Its IUPAC name is 1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID121146440
Molecular FormulaC20H27ClN2O2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC Name1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCCCC(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C20H27ClN2O2/c1-15(24)22-12-9-17(10-13-22)20(25)23-11-3-2-4-18(14-23)16-5-7-19(21)8-6-16/h5-8,17-18H,2-4,9-14H2,1H3
InChIKeySKOLKRJGQKISBR-UHFFFAOYSA-N
XLogP3.69
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-N-(1-acetylpiperidin-4-yl)-3-(4-chlorophenyl)piperidine-1-carboxamide
CID 126433474
(3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
CID 99876758
cyclopropyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168589
cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883367
3-(4-chlorophenyl)-N-cyclopentylazepane-1-carboxamide
CID 121146751
1-[4-[3-(3-chlorophenyl)azetidine-1-carbonyl]piperidin-1-yl]ethanone
CID 146150629
[3-(4-chlorophenyl)pyrrolidin-1-yl]-(2-methyloxolan-3-yl)methanone
CID 75497061
cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146925
[3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 121146472
1-[4-[(3S)-3-[6-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 95810381
4-[[4-[3-(4-chlorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]methyl]azetidin-2-one
CID 123452577
1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone
CID 121146455

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone (CID 121146440) is 1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CCCCC(c3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of 1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is SKOLKRJGQKISBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2/c1-15(24)22-12-9-17(10-13-22)20(25)23-11-3-2-4-18(14-23)16-5-7-19(21)8-6-16/h5-8,17-18H,2-4,9-14H2,1H3.
What are the key properties of 1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone?
1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 362.90 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 121146440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).