1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone

C21H27N3O2 — CID 110815666

IUPAC1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone
SMILESCc1cc(C)c(C)c(CC(=O)N2CCN(C(=O)c3ccc[nH]3)CC2)c1C
InChIInChI=1S/C21H27N3O2/c1-14-12-15(2)17(4)18(16(14)3)13-20(25)23-8-10-24(11-9-23)21(26)19-6-5-7-22-19/h5-7,12,22H,8-11,13H2,1-4H3
InChIKeyRTQWMWGSUICXAF-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.78
Rot. Bonds3

About 1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone

1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone (PubChem CID 110815666) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone
PubChem CID110815666
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone
SMILESCc1cc(C)c(C)c(CC(=O)N2CCN(C(=O)c3ccc[nH]3)CC2)c1C
InChIInChI=1S/C21H27N3O2/c1-14-12-15(2)17(4)18(16(14)3)13-20(25)23-8-10-24(11-9-23)21(26)19-6-5-7-22-19/h5-7,12,22H,8-11,13H2,1-4H3
InChIKeyRTQWMWGSUICXAF-UHFFFAOYSA-N
XLogP2.78
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methoxy-4,6-dimethylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110816968
1-(4-acetylpiperazin-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 110768031
1H-pyrrol-2-yl-[4-(2,4,5-trimethylbenzoyl)piperazin-1-yl]methanone
CID 110815571
2-(2-methyl-1H-indol-3-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110816958
3,3-dimethyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one
CID 110803998
1-(4-hydroxypiperidin-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 98019528
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 110807831
(4-ethylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 110690985
2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809768
2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809742
1-(1,4-diazepan-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 94698726
(4-fluoro-3-methylphenyl)-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110814912

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone?
The IUPAC name of 1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone (CID 110815666) is 1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone.
What is the SMILES notation for 1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone?
The canonical SMILES for 1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone is Cc1cc(C)c(C)c(CC(=O)N2CCN(C(=O)c3ccc[nH]3)CC2)c1C.
What is the InChIKey of 1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone?
The InChIKey is RTQWMWGSUICXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-14-12-15(2)17(4)18(16(14)3)13-20(25)23-8-10-24(11-9-23)21(26)19-6-5-7-22-19/h5-7,12,22H,8-11,13H2,1-4H3.
What are the key properties of 1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone?
1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone has a molecular weight of 353.47 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone is sourced from PubChem (CID 110815666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).