2-(4-acetylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrole-3-carbonitrile

C20H22N4O2 — CID 42749026

IUPAC2-(4-acetylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrole-3-carbonitrile
SMILESCCc1ccc(-n2ccc(C#N)c2C(=O)N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C20H22N4O2/c1-3-16-4-6-18(7-5-16)24-9-8-17(14-21)19(24)20(26)23-12-10-22(11-13-23)15(2)25/h4-9H,3,10-13H2,1-2H3
InChIKeyLBWMUZMKPVFMBE-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.22
Rot. Bonds3

About 2-(4-acetylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrole-3-carbonitrile

2-(4-acetylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrole-3-carbonitrile (PubChem CID 42749026) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-(4-acetylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-(4-acetylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrole-3-carbonitrile
PubChem CID42749026
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name2-(4-acetylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrole-3-carbonitrile
SMILESCCc1ccc(-n2ccc(C#N)c2C(=O)N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C20H22N4O2/c1-3-16-4-6-18(7-5-16)24-9-8-17(14-21)19(24)20(26)23-12-10-22(11-13-23)15(2)25/h4-9H,3,10-13H2,1-2H3
InChIKeyLBWMUZMKPVFMBE-UHFFFAOYSA-N
XLogP2.22
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylpiperazine-1-carbonyl)-1-phenylpyrrole-3-carbonitrile
CID 42749062
1-(4-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)pyrrole-3-carbonitrile
CID 4533783
1-(4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 42748339
ethyl 1-[3-cyano-1-(4-phenoxyphenyl)pyrrole-2-carbonyl]piperidine-4-carboxylate
CID 42750681
ethyl 1-[3-cyano-1-(4-methylphenyl)pyrrole-2-carbonyl]piperidine-3-carboxylate
CID 3915396
2-(4-benzylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrile
CID 42749040
1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone
CID 70827633
1-(3-chloro-4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 42748843
2-[4-(4-ethylbenzoyl)piperazin-1-yl]propanenitrile
CID 63337287
2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
CID 119292854
4-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 32772147
1-(2,4-dimethylphenyl)-2-(morpholine-4-carbonyl)pyrrole-3-carbonitrile
CID 809865

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrole-3-carbonitrile?
The IUPAC name of 2-(4-acetylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrole-3-carbonitrile (CID 42749026) is 2-(4-acetylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 2-(4-acetylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrole-3-carbonitrile?
The canonical SMILES for 2-(4-acetylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrole-3-carbonitrile is CCc1ccc(-n2ccc(C#N)c2C(=O)N2CCN(C(C)=O)CC2)cc1.
What is the InChIKey of 2-(4-acetylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrole-3-carbonitrile?
The InChIKey is LBWMUZMKPVFMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-3-16-4-6-18(7-5-16)24-9-8-17(14-21)19(24)20(26)23-12-10-22(11-13-23)15(2)25/h4-9H,3,10-13H2,1-2H3.
What are the key properties of 2-(4-acetylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrole-3-carbonitrile?
2-(4-acetylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrole-3-carbonitrile has a molecular weight of 350.42 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 42749026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).