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

C31H38N4O3 — CID 1063445

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

2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-methylbutanoylamino)-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 1063445) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-methylbutanoylamino)-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

• Compound Name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-methylbutanoylamino)-N-[(1R)-1-phenylethyl]benzamide
• PubChem CID: 1063445
• Molecular Formula: C31H38N4O3
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.29
• IUPAC Name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-methylbutanoylamino)-N-[(1R)-1-phenylethyl]benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)CC(C)C)cc2C(=O)N[C@H](C)c2ccccc2)CC1
• InChI: InChI=1S/C31H38N4O3/c1-22(2)20-30(36)33-25-14-15-27(26(21-25)31(37)32-23(3)24-10-6-5-7-11-24)34-16-18-35(19-17-34)28-12-8-9-13-29(28)38-4/h5-15,21-23H,16-20H2,1-4H3,(H,32,37)(H,33,36)/t23-/m1/s1
• InChIKey: LGBDGHCCCZWIBS-HSZRJFAPSA-N
• XLogP: 5.50
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	5.50
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 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-methylbutanoylamino)-N-[(1R)-1-phenylethyl]benzamide?

The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-methylbutanoylamino)-N-[(1R)-1-phenylethyl]benzamide (CID 1063445) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-methylbutanoylamino)-N-[(1R)-1-phenylethyl]benzamide.

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

The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-methylbutanoylamino)-N-[(1R)-1-phenylethyl]benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)CC(C)C)cc2C(=O)N[C@H](C)c2ccccc2)CC1.

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

The InChIKey is LGBDGHCCCZWIBS-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-22(2)20-30(36)33-25-14-15-27(26(21-25)31(37)32-23(3)24-10-6-5-7-11-24)34-16-18-35(19-17-34)28-12-8-9-13-29(28)38-4/h5-15,21-23H,16-20H2,1-4H3,(H,32,37)(H,33,36)/t23-/m1/s1.

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

2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-methylbutanoylamino)-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 514.67 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-methylbutanoylamino)-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 1063445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).