N-cyclohexyl-5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

C33H41N5O3 — CID 42659981

About N-cyclohexyl-5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

N-cyclohexyl-5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 42659981) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is N-cyclohexyl-5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-cyclohexyl-5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 42659981
• Molecular Formula: C33H41N5O3
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.32
• IUPAC Name: N-cyclohexyl-5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc(C)c(C)c3)cc2C(=O)NC2CCCCC2)CC1
• InChI: InChI=1S/C33H41N5O3/c1-23-13-14-26(21-24(23)2)35-33(40)36-27-15-16-29(28(22-27)32(39)34-25-9-5-4-6-10-25)37-17-19-38(20-18-37)30-11-7-8-12-31(30)41-3/h7-8,11-16,21-22,25H,4-6,9-10,17-20H2,1-3H3,(H,34,39)(H2,35,36,40)
• InChIKey: WCCSDPZXEMYCHV-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The IUPAC name of N-cyclohexyl-5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 42659981) is N-cyclohexyl-5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

What is the SMILES notation for N-cyclohexyl-5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The canonical SMILES for N-cyclohexyl-5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc(C)c(C)c3)cc2C(=O)NC2CCCCC2)CC1.

What is the InChIKey of N-cyclohexyl-5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The InChIKey is WCCSDPZXEMYCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O3/c1-23-13-14-26(21-24(23)2)35-33(40)36-27-15-16-29(28(22-27)32(39)34-25-9-5-4-6-10-25)37-17-19-38(20-18-37)30-11-7-8-12-31(30)41-3/h7-8,11-16,21-22,25H,4-6,9-10,17-20H2,1-3H3,(H,34,39)(H2,35,36,40).

What are the key properties of N-cyclohexyl-5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

N-cyclohexyl-5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 555.72 g/mol, XLogP of 6.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 42659981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).