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

C30H37Cl2N5O — CID 45278883

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

N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide (PubChem CID 45278883) has the molecular formula C30H37Cl2N5O and a molecular weight of 554.57 g/mol. Its IUPAC name is N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide
• PubChem CID: 45278883
• Molecular Formula: C30H37Cl2N5O
• Molecular Weight: 554.57 g/mol
• Exact Mass: 553.24
• IUPAC Name: N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1N1CCCCC1
• InChI: InChI=1S/C30H37Cl2N5O/c1-23-25(22-28(24-10-4-2-5-11-24)37(23)36-16-6-3-7-17-36)30(38)33-14-9-15-34-18-20-35(21-19-34)27-13-8-12-26(31)29(27)32/h2,4-5,8,10-13,22H,3,6-7,9,14-21H2,1H3,(H,33,38)
• InChIKey: GMJFBSUIRRLORG-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 43.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide (CID 45278883) is N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide.

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

The canonical SMILES for N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide is Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1N1CCCCC1.

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

The InChIKey is GMJFBSUIRRLORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37Cl2N5O/c1-23-25(22-28(24-10-4-2-5-11-24)37(23)36-16-6-3-7-17-36)30(38)33-14-9-15-34-18-20-35(21-19-34)27-13-8-12-26(31)29(27)32/h2,4-5,8,10-13,22H,3,6-7,9,14-21H2,1H3,(H,33,38).

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

N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide has a molecular weight of 554.57 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide is sourced from PubChem (CID 45278883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).