5-[(4-cyanophenyl)carbamoylamino]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

C32H36N6O3 — CID 42659985

About 5-[(4-cyanophenyl)carbamoylamino]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

5-[(4-cyanophenyl)carbamoylamino]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 42659985) has the molecular formula C32H36N6O3 and a molecular weight of 552.68 g/mol. Its IUPAC name is 5-[(4-cyanophenyl)carbamoylamino]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 5-[(4-cyanophenyl)carbamoylamino]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 42659985
• Molecular Formula: C32H36N6O3
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.28
• IUPAC Name: 5-[(4-cyanophenyl)carbamoylamino]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc(C#N)cc3)cc2C(=O)NC2CCCCC2)CC1
• InChI: InChI=1S/C32H36N6O3/c1-41-30-10-6-5-9-29(30)38-19-17-37(18-20-38)28-16-15-26(21-27(28)31(39)34-24-7-3-2-4-8-24)36-32(40)35-25-13-11-23(22-33)12-14-25/h5-6,9-16,21,24H,2-4,7-8,17-20H2,1H3,(H,34,39)(H2,35,36,40)
• InChIKey: OBFJBUPVBHNVLO-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 109.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyanophenyl)carbamoylamino]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The IUPAC name of 5-[(4-cyanophenyl)carbamoylamino]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 42659985) is 5-[(4-cyanophenyl)carbamoylamino]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

What is the SMILES notation for 5-[(4-cyanophenyl)carbamoylamino]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The canonical SMILES for 5-[(4-cyanophenyl)carbamoylamino]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc(C#N)cc3)cc2C(=O)NC2CCCCC2)CC1.

What is the InChIKey of 5-[(4-cyanophenyl)carbamoylamino]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The InChIKey is OBFJBUPVBHNVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O3/c1-41-30-10-6-5-9-29(30)38-19-17-37(18-20-38)28-16-15-26(21-27(28)31(39)34-24-7-3-2-4-8-24)36-32(40)35-25-13-11-23(22-33)12-14-25/h5-6,9-16,21,24H,2-4,7-8,17-20H2,1H3,(H,34,39)(H2,35,36,40).

What are the key properties of 5-[(4-cyanophenyl)carbamoylamino]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

5-[(4-cyanophenyl)carbamoylamino]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 552.68 g/mol, XLogP of 5.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-cyanophenyl)carbamoylamino]-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 42659985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).