N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide

C31H33Cl2N5O2 — CID 54576586

About N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide

N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide (PubChem CID 54576586) has the molecular formula C31H33Cl2N5O2 and a molecular weight of 578.54 g/mol. Its IUPAC name is N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide
• PubChem CID: 54576586
• Molecular Formula: C31H33Cl2N5O2
• Molecular Weight: 578.54 g/mol
• Exact Mass: 577.20
• IUPAC Name: N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide
• SMILES: COc1ccc(-n2c(-c3ccccc3)nc(C(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2C)cc1
• InChI: InChI=1S/C31H33Cl2N5O2/c1-22-29(35-30(23-8-4-3-5-9-23)38(22)24-12-14-25(40-2)15-13-24)31(39)34-16-7-17-36-18-20-37(21-19-36)27-11-6-10-26(32)28(27)33/h3-6,8-15H,7,16-21H2,1-2H3,(H,34,39)
• InChIKey: VRIQCARJLNVYOS-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.54
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide?

The IUPAC name of N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide (CID 54576586) is N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide.

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

The canonical SMILES for N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide is COc1ccc(-n2c(-c3ccccc3)nc(C(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2C)cc1.

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

The InChIKey is VRIQCARJLNVYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N5O2/c1-22-29(35-30(23-8-4-3-5-9-23)38(22)24-12-14-25(40-2)15-13-24)31(39)34-16-7-17-36-18-20-37(21-19-36)27-11-6-10-26(32)28(27)33/h3-6,8-15H,7,16-21H2,1-2H3,(H,34,39).

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

N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide has a molecular weight of 578.54 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide is sourced from PubChem (CID 54576586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).