5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide

C35H39N5O3 — CID 3250365

About 5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide

5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide (PubChem CID 3250365) has the molecular formula C35H39N5O3 and a molecular weight of 577.73 g/mol. Its IUPAC name is 5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide
• PubChem CID: 3250365
• Molecular Formula: C35H39N5O3
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.31
• IUPAC Name: 5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3c(C)cccc3C)cc2C(=O)NCCc2ccccc2)CC1
• InChI: InChI=1S/C35H39N5O3/c1-25-10-9-11-26(2)33(25)38-35(42)37-28-16-17-30(29(24-28)34(41)36-19-18-27-12-5-4-6-13-27)39-20-22-40(23-21-39)31-14-7-8-15-32(31)43-3/h4-17,24H,18-23H2,1-3H3,(H,36,41)(H2,37,38,42)
• InChIKey: OCVLUSYWWLDXPM-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	6.26
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 5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide?

The IUPAC name of 5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide (CID 3250365) is 5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide.

What is the SMILES notation for 5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide?

The canonical SMILES for 5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3c(C)cccc3C)cc2C(=O)NCCc2ccccc2)CC1.

What is the InChIKey of 5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide?

The InChIKey is OCVLUSYWWLDXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O3/c1-25-10-9-11-26(2)33(25)38-35(42)37-28-16-17-30(29(24-28)34(41)36-19-18-27-12-5-4-6-13-27)39-20-22-40(23-21-39)31-14-7-8-15-32(31)43-3/h4-17,24H,18-23H2,1-3H3,(H,36,41)(H2,37,38,42).

What are the key properties of 5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide?

5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide has a molecular weight of 577.73 g/mol, XLogP of 6.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 3250365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).