5-[(2,4-dimethoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide

C31H39N5O5 — CID 42752990

About 5-[(2,4-dimethoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide

5-[(2,4-dimethoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide (PubChem CID 42752990) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is 5-[(2,4-dimethoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 5-[(2,4-dimethoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide
• PubChem CID: 42752990
• Molecular Formula: C31H39N5O5
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.30
• IUPAC Name: 5-[(2,4-dimethoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide
• SMILES: COc1ccc(NC(=O)Nc2ccc(N3CCN(c4ccccc4OC)CC3)c(C(=O)NCC(C)C)c2)c(OC)c1
• InChI: InChI=1S/C31H39N5O5/c1-21(2)20-32-30(37)24-18-22(33-31(38)34-25-12-11-23(39-3)19-29(25)41-5)10-13-26(24)35-14-16-36(17-15-35)27-8-6-7-9-28(27)40-4/h6-13,18-19,21H,14-17,20H2,1-5H3,(H,32,37)(H2,33,34,38)
• InChIKey: WDQMSWFZHUNTSD-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 104.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(2,4-dimethoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide?

The IUPAC name of 5-[(2,4-dimethoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide (CID 42752990) is 5-[(2,4-dimethoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide.

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

The canonical SMILES for 5-[(2,4-dimethoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide is COc1ccc(NC(=O)Nc2ccc(N3CCN(c4ccccc4OC)CC3)c(C(=O)NCC(C)C)c2)c(OC)c1.

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

The InChIKey is WDQMSWFZHUNTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O5/c1-21(2)20-32-30(37)24-18-22(33-31(38)34-25-12-11-23(39-3)19-29(25)41-5)10-13-26(24)35-14-16-36(17-15-35)27-8-6-7-9-28(27)40-4/h6-13,18-19,21H,14-17,20H2,1-5H3,(H,32,37)(H2,33,34,38).

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

5-[(2,4-dimethoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide has a molecular weight of 561.68 g/mol, XLogP of 5.07, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,4-dimethoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42752990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).