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

C32H39N5O4 — CID 4643253

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

5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 4643253) has the molecular formula C32H39N5O4 and a molecular weight of 557.70 g/mol. Its IUPAC name is 5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 4643253
• Molecular Formula: C32H39N5O4
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.30
• IUPAC Name: 5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3c(C)cccc3C)cc2C(=O)NCC2CCCO2)CC1
• InChI: InChI=1S/C32H39N5O4/c1-22-8-6-9-23(2)30(22)35-32(39)34-24-13-14-27(26(20-24)31(38)33-21-25-10-7-19-41-25)36-15-17-37(18-16-36)28-11-4-5-12-29(28)40-3/h4-6,8-9,11-14,20,25H,7,10,15-19,21H2,1-3H3,(H,33,38)(H2,34,35,39)
• InChIKey: LTVPNRLITFIUMV-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	5.19
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-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of 5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide (CID 4643253) is 5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide.

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

The canonical SMILES for 5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3c(C)cccc3C)cc2C(=O)NCC2CCCO2)CC1.

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

The InChIKey is LTVPNRLITFIUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O4/c1-22-8-6-9-23(2)30(22)35-32(39)34-24-13-14-27(26(20-24)31(38)33-21-25-10-7-19-41-25)36-15-17-37(18-16-36)28-11-4-5-12-29(28)40-3/h4-6,8-9,11-14,20,25H,7,10,15-19,21H2,1-3H3,(H,33,38)(H2,34,35,39).

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

5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 557.70 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 4643253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).