N-benzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxamide

C31H34Cl2N4O3 — CID 56596955

About N-benzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxamide

N-benzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxamide (PubChem CID 56596955) has the molecular formula C31H34Cl2N4O3 and a molecular weight of 581.54 g/mol. Its IUPAC name is N-benzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxamide
• PubChem CID: 56596955
• Molecular Formula: C31H34Cl2N4O3
• Molecular Weight: 581.54 g/mol
• Exact Mass: 580.20
• IUPAC Name: N-benzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxamide
• SMILES: O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C31H34Cl2N4O3/c32-26-9-6-10-27(30(26)33)36-18-16-35(17-19-36)15-4-5-20-40-25-13-11-24-12-14-29(38)37(28(24)21-25)31(39)34-22-23-7-2-1-3-8-23/h1-3,6-11,13,21H,4-5,12,14-20,22H2,(H,34,39)
• InChIKey: CFDJAKYNEQYXMN-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.54
LogP ≤ 5	6.16
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-benzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxamide?

The IUPAC name of N-benzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxamide (CID 56596955) is N-benzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxamide.

What is the SMILES notation for N-benzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxamide?

The canonical SMILES for N-benzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxamide is O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1C(=O)NCc1ccccc1.

What is the InChIKey of N-benzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxamide?

The InChIKey is CFDJAKYNEQYXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N4O3/c32-26-9-6-10-27(30(26)33)36-18-16-35(17-19-36)15-4-5-20-40-25-13-11-24-12-14-29(38)37(28(24)21-25)31(39)34-22-23-7-2-1-3-8-23/h1-3,6-11,13,21H,4-5,12,14-20,22H2,(H,34,39).

What are the key properties of N-benzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxamide?

N-benzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxamide has a molecular weight of 581.54 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxamide is sourced from PubChem (CID 56596955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).