1-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide

C29H38Cl2N4O — CID 70897852

About 1-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide

1-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide (PubChem CID 70897852) has the molecular formula C29H38Cl2N4O and a molecular weight of 529.56 g/mol. Its IUPAC name is 1-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide
• PubChem CID: 70897852
• Molecular Formula: C29H38Cl2N4O
• Molecular Weight: 529.56 g/mol
• Exact Mass: 528.24
• IUPAC Name: 1-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide
• SMILES: CCCCN1C(c2ccccc2)=CC(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)C1C
• InChI: InChI=1S/C29H38Cl2N4O/c1-3-4-16-35-22(2)24(21-27(35)23-10-6-5-7-11-23)29(36)32-14-9-15-33-17-19-34(20-18-33)26-13-8-12-25(30)28(26)31/h5-8,10-13,21-22,24H,3-4,9,14-20H2,1-2H3,(H,32,36)
• InChIKey: AUFMMDDKKREYLO-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide?

The IUPAC name of 1-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide (CID 70897852) is 1-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide.

What is the SMILES notation for 1-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide?

The canonical SMILES for 1-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide is CCCCN1C(c2ccccc2)=CC(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)C1C.

What is the InChIKey of 1-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide?

The InChIKey is AUFMMDDKKREYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl2N4O/c1-3-4-16-35-22(2)24(21-27(35)23-10-6-5-7-11-23)29(36)32-14-9-15-33-17-19-34(20-18-33)26-13-8-12-25(30)28(26)31/h5-8,10-13,21-22,24H,3-4,9,14-20H2,1-2H3,(H,32,36).

What are the key properties of 1-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide?

1-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide has a molecular weight of 529.56 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide is sourced from PubChem (CID 70897852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).