4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide

C25H28N4O2 — CID 110659385

IUPAC4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
SMILESCc1cc(C(=O)CN2CCN(C(=O)Nc3ccccc3)CC2)c(C)n1-c1ccccc1
InChIInChI=1S/C25H28N4O2/c1-19-17-23(20(2)29(19)22-11-7-4-8-12-22)24(30)18-27-13-15-28(16-14-27)25(31)26-21-9-5-3-6-10-21/h3-12,17H,13-16,18H2,1-2H3,(H,26,31)
InChIKeyHMLFUFBTKQTAHL-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.13
Rot. Bonds5

About 4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide

4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 110659385) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
PubChem CID110659385
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
SMILESCc1cc(C(=O)CN2CCN(C(=O)Nc3ccccc3)CC2)c(C)n1-c1ccccc1
InChIInChI=1S/C25H28N4O2/c1-19-17-23(20(2)29(19)22-11-7-4-8-12-22)24(30)18-27-13-15-28(16-14-27)25(31)26-21-9-5-3-6-10-21/h3-12,17H,13-16,18H2,1-2H3,(H,26,31)
InChIKeyHMLFUFBTKQTAHL-UHFFFAOYSA-N
XLogP4.13
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 31931671
1-[4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110659419
2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110659368
4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 110659634
4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide
CID 110658943
N-(3-chlorophenyl)-4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazine-1-carboxamide
CID 110659237
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110659466
1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 110659512
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659500
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 45017241
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 31994099
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 8717211

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide (CID 110659385) is 4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide is Cc1cc(C(=O)CN2CCN(C(=O)Nc3ccccc3)CC2)c(C)n1-c1ccccc1.
What is the InChIKey of 4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is HMLFUFBTKQTAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-19-17-23(20(2)29(19)22-11-7-4-8-12-22)24(30)18-27-13-15-28(16-14-27)25(31)26-21-9-5-3-6-10-21/h3-12,17H,13-16,18H2,1-2H3,(H,26,31).
What are the key properties of 4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide?
4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 110659385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).