2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C20H25ClN3O2+ — CID 9276177

IUPAC2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)N1CC[NH+](CC(=O)c2cc(C)n(-c3cccc(Cl)c3)c2C)CC1
InChIInChI=1S/C20H24ClN3O2/c1-14-11-19(15(2)24(14)18-6-4-5-17(21)12-18)20(26)13-22-7-9-23(10-8-22)16(3)25/h4-6,11-12H,7-10,13H2,1-3H3/p+1
InChIKeyLFERPGLYBXEPKG-UHFFFAOYSA-O
MW374.89 g/mol
LogP1.68
Rot. Bonds4

About 2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 9276177) has the molecular formula C20H25ClN3O2+ and a molecular weight of 374.89 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID9276177
Molecular FormulaC20H25ClN3O2+
Molecular Weight374.89 g/mol
Exact Mass374.16
IUPAC Name2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)N1CC[NH+](CC(=O)c2cc(C)n(-c3cccc(Cl)c3)c2C)CC1
InChIInChI=1S/C20H24ClN3O2/c1-14-11-19(15(2)24(14)18-6-4-5-17(21)12-18)20(26)13-22-7-9-23(10-8-22)16(3)25/h4-6,11-12H,7-10,13H2,1-3H3/p+1
InChIKeyLFERPGLYBXEPKG-UHFFFAOYSA-O
XLogP1.68
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 9276195
2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 9276213
1-[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354933
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2452365
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethanone
CID 2402814
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ium-1-ylethanone
CID 9274871
2-chloro-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328389
1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
CID 82133166
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
CID 120819968
4-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2683986
ethyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 9431060
2-amino-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 152935672

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 9276177) is 2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is CC(=O)N1CC[NH+](CC(=O)c2cc(C)n(-c3cccc(Cl)c3)c2C)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is LFERPGLYBXEPKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24ClN3O2/c1-14-11-19(15(2)24(14)18-6-4-5-17(21)12-18)20(26)13-22-7-9-23(10-8-22)16(3)25/h4-6,11-12H,7-10,13H2,1-3H3/p+1.
What are the key properties of 2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 374.89 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 9276177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).