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

C31H39N5O4 — CID 3953573

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

5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide (PubChem CID 3953573) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: 5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide
• PubChem CID: 3953573
• Molecular Formula: C31H39N5O4
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.30
• IUPAC Name: 5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide
• SMILES: COCCCNC(=O)c1cc(NC(=O)Nc2ccc(C)c(C)c2)ccc1N1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C31H39N5O4/c1-22-10-11-24(20-23(22)2)33-31(38)34-25-12-13-27(26(21-25)30(37)32-14-7-19-39-3)35-15-17-36(18-16-35)28-8-5-6-9-29(28)40-4/h5-6,8-13,20-21H,7,14-19H2,1-4H3,(H,32,37)(H2,33,34,38)
• InChIKey: GBLPMNSAZFZFIF-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	5.05
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide (CID 3953573) is 5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide.

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

The canonical SMILES for 5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1cc(NC(=O)Nc2ccc(C)c(C)c2)ccc1N1CCN(c2ccccc2OC)CC1.

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

The InChIKey is GBLPMNSAZFZFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-22-10-11-24(20-23(22)2)33-31(38)34-25-12-13-27(26(21-25)30(37)32-14-7-19-39-3)35-15-17-36(18-16-35)28-8-5-6-9-29(28)40-4/h5-6,8-13,20-21H,7,14-19H2,1-4H3,(H,32,37)(H2,33,34,38).

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

5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide has a molecular weight of 545.68 g/mol, XLogP of 5.05, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 3953573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).