1-[5-[2-(4-ethylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

C21H27N3O2 — CID 120740108

IUPAC1-[5-[2-(4-ethylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCCc1ccc(C2CNCCN2C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
InChIInChI=1S/C21H27N3O2/c1-5-16-6-8-17(9-7-16)18-12-22-10-11-24(18)21(26)20-13(2)19(15(4)25)14(3)23-20/h6-9,18,22-23H,5,10-12H2,1-4H3
InChIKeyQAEMGFQAYZVRNY-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.18
Rot. Bonds4

About 1-[5-[2-(4-ethylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

1-[5-[2-(4-ethylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 120740108) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[5-[2-(4-ethylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(4-ethylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID120740108
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[5-[2-(4-ethylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCCc1ccc(C2CNCCN2C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
InChIInChI=1S/C21H27N3O2/c1-5-16-6-8-17(9-7-16)18-12-22-10-11-24(18)21(26)20-13(2)19(15(4)25)14(3)23-20/h6-9,18,22-23H,5,10-12H2,1-4H3
InChIKeyQAEMGFQAYZVRNY-UHFFFAOYSA-N
XLogP3.18
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[2-(3-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 120735787
1-[4-ethyl-5-[2-(3-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 120736281
1-[5-[2-(2-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 120733023
1-[2,4-dimethyl-5-(2-methylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 119472352
[2-(4-ethylphenyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone;hydrochloride
CID 120740764
4-[2-(4-ethylphenyl)piperazine-1-carbonyl]benzamide;hydrochloride
CID 120740508
1-[2-(4-ethylphenyl)piperazin-1-yl]butan-1-one
CID 120740551
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 120739990
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-methylsulfonylethanone
CID 120741179
1-[5-[2-(4-ethylphenyl)piperazine-1-carbonyl]thiophen-3-yl]ethanone;hydrochloride
CID 120741106
[2-(4-ethylphenyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 120740519
cyclopentyl-[2-(4-ethylphenyl)piperazin-1-yl]methanone
CID 120741701

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(4-ethylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[2-(4-ethylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 120740108) is 1-[5-[2-(4-ethylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[2-(4-ethylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[2-(4-ethylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CCc1ccc(C2CNCCN2C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1.
What is the InChIKey of 1-[5-[2-(4-ethylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is QAEMGFQAYZVRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-5-16-6-8-17(9-7-16)18-12-22-10-11-24(18)21(26)20-13(2)19(15(4)25)14(3)23-20/h6-9,18,22-23H,5,10-12H2,1-4H3.
What are the key properties of 1-[5-[2-(4-ethylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[2-(4-ethylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 353.47 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(4-ethylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 120740108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).