N,N-di(butan-2-yl)-2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetamide

C30H42N4O3 — CID 16986691

About N,N-di(butan-2-yl)-2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetamide

N,N-di(butan-2-yl)-2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetamide (PubChem CID 16986691) has the molecular formula C30H42N4O3 and a molecular weight of 506.69 g/mol. Its IUPAC name is N,N-di(butan-2-yl)-2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N,N-di(butan-2-yl)-2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetamide
• PubChem CID: 16986691
• Molecular Formula: C30H42N4O3
• Molecular Weight: 506.69 g/mol
• Exact Mass: 506.33
• IUPAC Name: N,N-di(butan-2-yl)-2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetamide
• SMILES: CCC(C)N(C(=O)Cn1c(CCCNC(=O)COc2cc(C)ccc2C)nc2ccccc21)C(C)CC
• InChI: InChI=1S/C30H42N4O3/c1-7-23(5)34(24(6)8-2)30(36)19-33-26-13-10-9-12-25(26)32-28(33)14-11-17-31-29(35)20-37-27-18-21(3)15-16-22(27)4/h9-10,12-13,15-16,18,23-24H,7-8,11,14,17,19-20H2,1-6H3,(H,31,35)
• InChIKey: PZNVGVBBWKACOP-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.69
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
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 N,N-di(butan-2-yl)-2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetamide?

The IUPAC name of N,N-di(butan-2-yl)-2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetamide (CID 16986691) is N,N-di(butan-2-yl)-2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetamide.

What is the SMILES notation for N,N-di(butan-2-yl)-2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetamide?

The canonical SMILES for N,N-di(butan-2-yl)-2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetamide is CCC(C)N(C(=O)Cn1c(CCCNC(=O)COc2cc(C)ccc2C)nc2ccccc21)C(C)CC.

What is the InChIKey of N,N-di(butan-2-yl)-2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetamide?

The InChIKey is PZNVGVBBWKACOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O3/c1-7-23(5)34(24(6)8-2)30(36)19-33-26-13-10-9-12-25(26)32-28(33)14-11-17-31-29(35)20-37-27-18-21(3)15-16-22(27)4/h9-10,12-13,15-16,18,23-24H,7-8,11,14,17,19-20H2,1-6H3,(H,31,35).

What are the key properties of N,N-di(butan-2-yl)-2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetamide?

N,N-di(butan-2-yl)-2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetamide has a molecular weight of 506.69 g/mol, XLogP of 5.21, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-di(butan-2-yl)-2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetamide is sourced from PubChem (CID 16986691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).