N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide

C27H37N3O2 — CID 16981220

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

N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide (PubChem CID 16981220) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide.

Molecular Properties

• Compound Name: N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide
• PubChem CID: 16981220
• Molecular Formula: C27H37N3O2
• Molecular Weight: 435.61 g/mol
• Exact Mass: 435.29
• IUPAC Name: N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide
• SMILES: CCCC(=O)NCCCc1nc2ccccc2n1CCCCOc1ccc(C(C)C)cc1
• InChI: InChI=1S/C27H37N3O2/c1-4-10-27(31)28-18-9-13-26-29-24-11-5-6-12-25(24)30(26)19-7-8-20-32-23-16-14-22(15-17-23)21(2)3/h5-6,11-12,14-17,21H,4,7-10,13,18-20H2,1-3H3,(H,28,31)
• InChIKey: MOWVZTKPYLZQRB-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.61
LogP ≤ 5	5.87
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-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide?

The IUPAC name of N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide (CID 16981220) is N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide.

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

The canonical SMILES for N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide is CCCC(=O)NCCCc1nc2ccccc2n1CCCCOc1ccc(C(C)C)cc1.

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

The InChIKey is MOWVZTKPYLZQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-4-10-27(31)28-18-9-13-26-29-24-11-5-6-12-25(24)30(26)19-7-8-20-32-23-16-14-22(15-17-23)21(2)3/h5-6,11-12,14-17,21H,4,7-10,13,18-20H2,1-3H3,(H,28,31).

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

N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide has a molecular weight of 435.61 g/mol, XLogP of 5.87, 13 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-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide is sourced from PubChem (CID 16981220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).