5-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide

C32H40N4O3 — CID 42755771

About 5-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide

5-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide (PubChem CID 42755771) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is 5-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide
• PubChem CID: 42755771
• Molecular Formula: C32H40N4O3
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.31
• IUPAC Name: 5-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)CC(C)(C)C)cc2C(=O)NCCc2ccccc2)CC1
• InChI: InChI=1S/C32H40N4O3/c1-32(2,3)23-30(37)34-25-14-15-27(26(22-25)31(38)33-17-16-24-10-6-5-7-11-24)35-18-20-36(21-19-35)28-12-8-9-13-29(28)39-4/h5-15,22H,16-21,23H2,1-4H3,(H,33,38)(H,34,37)
• InChIKey: YJJIAGKYVVGHSQ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
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-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide?

The IUPAC name of 5-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide (CID 42755771) is 5-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide.

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

The canonical SMILES for 5-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)CC(C)(C)C)cc2C(=O)NCCc2ccccc2)CC1.

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

The InChIKey is YJJIAGKYVVGHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3/c1-32(2,3)23-30(37)34-25-14-15-27(26(22-25)31(38)33-17-16-24-10-6-5-7-11-24)35-18-20-36(21-19-35)28-12-8-9-13-29(28)39-4/h5-15,22H,16-21,23H2,1-4H3,(H,33,38)(H,34,37).

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

5-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide has a molecular weight of 528.70 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 42755771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).