1-[4-(5-methyl-2-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone

C18H21N3O2 — CID 56822334

IUPAC1-[4-(5-methyl-2-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(C)ccc2-n2cccc2)CC1
InChIInChI=1S/C18H21N3O2/c1-14-5-6-17(20-7-3-4-8-20)16(13-14)18(23)21-11-9-19(10-12-21)15(2)22/h3-8,13H,9-12H2,1-2H3
InChIKeyQKAMCQUYTKIAFA-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.09
Rot. Bonds2

About 1-[4-(5-methyl-2-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone

1-[4-(5-methyl-2-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone (PubChem CID 56822334) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-[4-(5-methyl-2-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-methyl-2-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone
PubChem CID56822334
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name1-[4-(5-methyl-2-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(C)ccc2-n2cccc2)CC1
InChIInChI=1S/C18H21N3O2/c1-14-5-6-17(20-7-3-4-8-20)16(13-14)18(23)21-11-9-19(10-12-21)15(2)22/h3-8,13H,9-12H2,1-2H3
InChIKeyQKAMCQUYTKIAFA-UHFFFAOYSA-N
XLogP2.09
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3aR,6aS)-5-[5-methyl-2-(1,2,4-triazol-4-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
CID 154787765
2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid
CID 62515359
[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 110814937
(2,5-dimethylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642232
1-(2-fluoro-4-methylphenyl)pyrrole
CID 19759552
1-[2-(2-pyrrol-1-ylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 97407738
[(1R,2R,6S,7S)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone
CID 155960637
(2,4-dimethylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 925313
azetidin-1-yl-(2-fluoro-5-methylphenyl)methanone
CID 118296976
[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 31363177
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
CID 86962997
1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251390

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-2-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(5-methyl-2-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone (CID 56822334) is 1-[4-(5-methyl-2-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(5-methyl-2-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(5-methyl-2-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cc(C)ccc2-n2cccc2)CC1.
What is the InChIKey of 1-[4-(5-methyl-2-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone?
The InChIKey is QKAMCQUYTKIAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-14-5-6-17(20-7-3-4-8-20)16(13-14)18(23)21-11-9-19(10-12-21)15(2)22/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 1-[4-(5-methyl-2-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone?
1-[4-(5-methyl-2-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone has a molecular weight of 311.39 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-2-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 56822334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).