N-[2-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide

C30H37N3O3 — CID 19243127

About N-[2-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide

N-[2-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide (PubChem CID 19243127) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is N-[2-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide
• PubChem CID: 19243127
• Molecular Formula: C30H37N3O3
• Molecular Weight: 487.64 g/mol
• Exact Mass: 487.28
• IUPAC Name: N-[2-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide
• SMILES: COc1ccc(OCCCn2c(CCNC(=O)C34CC5CC(CC(C5)C3)C4)nc3ccccc32)cc1
• InChI: InChI=1S/C30H37N3O3/c1-35-24-7-9-25(10-8-24)36-14-4-13-33-27-6-3-2-5-26(27)32-28(33)11-12-31-29(34)30-18-21-15-22(19-30)17-23(16-21)20-30/h2-3,5-10,21-23H,4,11-20H2,1H3,(H,31,34)
• InChIKey: VRYPJZBTIQEFCA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.64
LogP ≤ 5	5.39
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-[2-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide?

The IUPAC name of N-[2-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide (CID 19243127) is N-[2-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide.

What is the SMILES notation for N-[2-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide?

The canonical SMILES for N-[2-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide is COc1ccc(OCCCn2c(CCNC(=O)C34CC5CC(CC(C5)C3)C4)nc3ccccc32)cc1.

What is the InChIKey of N-[2-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide?

The InChIKey is VRYPJZBTIQEFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-35-24-7-9-25(10-8-24)36-14-4-13-33-27-6-3-2-5-26(27)32-28(33)11-12-31-29(34)30-18-21-15-22(19-30)17-23(16-21)20-30/h2-3,5-10,21-23H,4,11-20H2,1H3,(H,31,34).

What are the key properties of N-[2-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide?

N-[2-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide has a molecular weight of 487.64 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 19243127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).