4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]butyl]benzamide

C32H40ClN5O3 — CID 44532310

About 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]butyl]benzamide

4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]butyl]benzamide (PubChem CID 44532310) has the molecular formula C32H40ClN5O3 and a molecular weight of 578.16 g/mol. Its IUPAC name is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]butyl]benzamide.

Molecular Properties

• Compound Name: 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]butyl]benzamide
• PubChem CID: 44532310
• Molecular Formula: C32H40ClN5O3
• Molecular Weight: 578.16 g/mol
• Exact Mass: 577.28
• IUPAC Name: 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]butyl]benzamide
• SMILES: CN(C)CCOc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)cc1
• InChI: InChI=1S/C32H40ClN5O3/c1-36(2)23-24-41-30-15-13-29(14-16-30)38-21-19-37(20-22-38)18-4-3-17-34-31(39)25-7-11-28(12-8-25)35-32(40)26-5-9-27(33)10-6-26/h5-16H,3-4,17-24H2,1-2H3,(H,34,39)(H,35,40)
• InChIKey: ZDIGQBZZMPABAT-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.16
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]butyl]benzamide?

The IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]butyl]benzamide (CID 44532310) is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]butyl]benzamide.

What is the SMILES notation for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]butyl]benzamide?

The canonical SMILES for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]butyl]benzamide is CN(C)CCOc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)cc1.

What is the InChIKey of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]butyl]benzamide?

The InChIKey is ZDIGQBZZMPABAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN5O3/c1-36(2)23-24-41-30-15-13-29(14-16-30)38-21-19-37(20-22-38)18-4-3-17-34-31(39)25-7-11-28(12-8-25)35-32(40)26-5-9-27(33)10-6-26/h5-16H,3-4,17-24H2,1-2H3,(H,34,39)(H,35,40).

What are the key properties of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]butyl]benzamide?

4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]butyl]benzamide has a molecular weight of 578.16 g/mol, XLogP of 4.86, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]butyl]benzamide is sourced from PubChem (CID 44532310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).