N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide

C33H41N3O2 — CID 16986119

About N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide

N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide (PubChem CID 16986119) has the molecular formula C33H41N3O2 and a molecular weight of 511.71 g/mol. Its IUPAC name is N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide
• PubChem CID: 16986119
• Molecular Formula: C33H41N3O2
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.32
• IUPAC Name: N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide
• SMILES: CCC(C)c1ccc(OCCCCn2c(CCCNC(=O)CCc3ccccc3)nc3ccccc32)cc1
• InChI: InChI=1S/C33H41N3O2/c1-3-26(2)28-18-20-29(21-19-28)38-25-10-9-24-36-31-15-8-7-14-30(31)35-32(36)16-11-23-34-33(37)22-17-27-12-5-4-6-13-27/h4-8,12-15,18-21,26H,3,9-11,16-17,22-25H2,1-2H3,(H,34,37)
• InChIKey: NJTFKDJIDTURGR-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide?

The IUPAC name of N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide (CID 16986119) is N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide.

What is the SMILES notation for N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide?

The canonical SMILES for N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide is CCC(C)c1ccc(OCCCCn2c(CCCNC(=O)CCc3ccccc3)nc3ccccc32)cc1.

What is the InChIKey of N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide?

The InChIKey is NJTFKDJIDTURGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O2/c1-3-26(2)28-18-20-29(21-19-28)38-25-10-9-24-36-31-15-8-7-14-30(31)35-32(36)16-11-23-34-33(37)22-17-27-12-5-4-6-13-27/h4-8,12-15,18-21,26H,3,9-11,16-17,22-25H2,1-2H3,(H,34,37).

What are the key properties of N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide?

N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide has a molecular weight of 511.71 g/mol, XLogP of 7.09, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide is sourced from PubChem (CID 16986119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).