1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone

C17H22ClN3O2 — CID 145286557

IUPAC1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cccc(C(=O)N3CCCC3)c2Cl)CC1
InChIInChI=1S/C17H22ClN3O2/c1-13(22)19-9-11-20(12-10-19)15-6-4-5-14(16(15)18)17(23)21-7-2-3-8-21/h4-6H,2-3,7-12H2,1H3
InChIKeyKOWUCSMFCKOYMP-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.24
Rot. Bonds2

About 1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone

1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 145286557) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone
PubChem CID145286557
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cccc(C(=O)N3CCCC3)c2Cl)CC1
InChIInChI=1S/C17H22ClN3O2/c1-13(22)19-9-11-20(12-10-19)15-6-4-5-14(16(15)18)17(23)21-7-2-3-8-21/h4-6H,2-3,7-12H2,1H3
InChIKeyKOWUCSMFCKOYMP-UHFFFAOYSA-N
XLogP2.24
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carbonyl chloride
CID 135342163
(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl) 4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxylate
CID 135342155
2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile
CID 55023991
(3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane
CID 170773608
1-[4-(piperidine-1-carbonyl)-2,3-dihydroindol-1-yl]ethanone
CID 53014569
(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029905
(2-methyl-3-piperazin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 28749270
1-[4-(2-piperidin-1-ylpyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 56813825
1-[6-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 171647739
[(4S)-4-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-1-yl] 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxylate
CID 135342200
N-[1-[2-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]piperidin-4-yl]acetamide
CID 42848348
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone (CID 145286557) is 1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cccc(C(=O)N3CCCC3)c2Cl)CC1.
What is the InChIKey of 1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is KOWUCSMFCKOYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-13(22)19-9-11-20(12-10-19)15-6-4-5-14(16(15)18)17(23)21-7-2-3-8-21/h4-6H,2-3,7-12H2,1H3.
What are the key properties of 1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone?
1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 335.84 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 145286557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).