N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-2,6-dimethoxybenzamide

C31H38N4O5 — CID 5134441

About N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-2,6-dimethoxybenzamide

N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-2,6-dimethoxybenzamide (PubChem CID 5134441) has the molecular formula C31H38N4O5 and a molecular weight of 546.67 g/mol. Its IUPAC name is N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-2,6-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-2,6-dimethoxybenzamide
• PubChem CID: 5134441
• Molecular Formula: C31H38N4O5
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.28
• IUPAC Name: N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-2,6-dimethoxybenzamide
• SMILES: CCC(C)NC(=O)c1cc(NC(=O)c2c(OC)cccc2OC)ccc1N1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C31H38N4O5/c1-6-21(2)32-30(36)23-20-22(33-31(37)29-27(39-4)12-9-13-28(29)40-5)14-15-24(23)34-16-18-35(19-17-34)25-10-7-8-11-26(25)38-3/h7-15,20-21H,6,16-19H2,1-5H3,(H,32,36)(H,33,37)
• InChIKey: YZUIBKSVWNDCKR-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
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 N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-2,6-dimethoxybenzamide?

The IUPAC name of N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-2,6-dimethoxybenzamide (CID 5134441) is N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-2,6-dimethoxybenzamide.

What is the SMILES notation for N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-2,6-dimethoxybenzamide?

The canonical SMILES for N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-2,6-dimethoxybenzamide is CCC(C)NC(=O)c1cc(NC(=O)c2c(OC)cccc2OC)ccc1N1CCN(c2ccccc2OC)CC1.

What is the InChIKey of N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-2,6-dimethoxybenzamide?

The InChIKey is YZUIBKSVWNDCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5/c1-6-21(2)32-30(36)23-20-22(33-31(37)29-27(39-4)12-9-13-28(29)40-5)14-15-24(23)34-16-18-35(19-17-34)25-10-7-8-11-26(25)38-3/h7-15,20-21H,6,16-19H2,1-5H3,(H,32,36)(H,33,37).

What are the key properties of N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-2,6-dimethoxybenzamide?

N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-2,6-dimethoxybenzamide has a molecular weight of 546.67 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 5134441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).