5-but-3-enyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide

C23H30Cl2N4O — CID 45278730

About 5-but-3-enyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide

5-but-3-enyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide (PubChem CID 45278730) has the molecular formula C23H30Cl2N4O and a molecular weight of 449.43 g/mol. Its IUPAC name is 5-but-3-enyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-but-3-enyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide
• PubChem CID: 45278730
• Molecular Formula: C23H30Cl2N4O
• Molecular Weight: 449.43 g/mol
• Exact Mass: 448.18
• IUPAC Name: 5-but-3-enyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide
• SMILES: C=CCCc1cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)[nH]1
• InChI: InChI=1S/C23H30Cl2N4O/c1-3-4-7-18-16-19(17(2)27-18)23(30)26-10-6-11-28-12-14-29(15-13-28)21-9-5-8-20(24)22(21)25/h3,5,8-9,16,27H,1,4,6-7,10-15H2,2H3,(H,26,30)
• InChIKey: HVGWWEVDXCZKIK-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 51.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.43
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-but-3-enyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide (CID 45278730) is 5-but-3-enyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-but-3-enyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-but-3-enyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide is C=CCCc1cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)[nH]1.

What is the InChIKey of 5-but-3-enyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide?

The InChIKey is HVGWWEVDXCZKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N4O/c1-3-4-7-18-16-19(17(2)27-18)23(30)26-10-6-11-28-12-14-29(15-13-28)21-9-5-8-20(24)22(21)25/h3,5,8-9,16,27H,1,4,6-7,10-15H2,2H3,(H,26,30).

What are the key properties of 5-but-3-enyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide?

5-but-3-enyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 449.43 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 45278730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).