4-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]butanamide

C28H29N3O4 — CID 55941127

About 4-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]butanamide

4-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]butanamide (PubChem CID 55941127) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]butanamide.

Molecular Properties

• Compound Name: 4-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]butanamide
• PubChem CID: 55941127
• Molecular Formula: C28H29N3O4
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.22
• IUPAC Name: 4-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]butanamide
• SMILES: COc1cc(C(C)=O)ccc1OCCCC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C28H29N3O4/c1-19(32)21-14-15-25(26(18-21)34-2)35-16-8-13-27(33)29-24(17-20-9-4-3-5-10-20)28-30-22-11-6-7-12-23(22)31-28/h3-7,9-12,14-15,18,24H,8,13,16-17H2,1-2H3,(H,29,33)(H,30,31)/t24-/m0/s1
• InChIKey: LJXGXDJSYUUREX-DEOSSOPVSA-N
• XLogP: 5.03
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]butanamide?

The IUPAC name of 4-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]butanamide (CID 55941127) is 4-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]butanamide.

What is the SMILES notation for 4-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]butanamide?

The canonical SMILES for 4-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]butanamide is COc1cc(C(C)=O)ccc1OCCCC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1.

What is the InChIKey of 4-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]butanamide?

The InChIKey is LJXGXDJSYUUREX-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-19(32)21-14-15-25(26(18-21)34-2)35-16-8-13-27(33)29-24(17-20-9-4-3-5-10-20)28-30-22-11-6-7-12-23(22)31-28/h3-7,9-12,14-15,18,24H,8,13,16-17H2,1-2H3,(H,29,33)(H,30,31)/t24-/m0/s1.

What are the key properties of 4-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]butanamide?

4-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]butanamide has a molecular weight of 471.56 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]butanamide is sourced from PubChem (CID 55941127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).