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

C33H43N3O2 — CID 19243130

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

N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide (PubChem CID 19243130) has the molecular formula C33H43N3O2 and a molecular weight of 513.73 g/mol. Its IUPAC name is N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide
• PubChem CID: 19243130
• Molecular Formula: C33H43N3O2
• Molecular Weight: 513.73 g/mol
• Exact Mass: 513.34
• IUPAC Name: N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide
• SMILES: CC(C)(C)c1ccc(OCCCn2c(CCNC(=O)C34CC5CC(CC(C5)C3)C4)nc3ccccc32)cc1
• InChI: InChI=1S/C33H43N3O2/c1-32(2,3)26-9-11-27(12-10-26)38-16-6-15-36-29-8-5-4-7-28(29)35-30(36)13-14-34-31(37)33-20-23-17-24(21-33)19-25(18-23)22-33/h4-5,7-12,23-25H,6,13-22H2,1-3H3,(H,34,37)
• InChIKey: HBYPITFJRGEWLV-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.73
LogP ≤ 5	6.68
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-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide?

The IUPAC name of N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide (CID 19243130) is N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide.

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

The canonical SMILES for N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide is CC(C)(C)c1ccc(OCCCn2c(CCNC(=O)C34CC5CC(CC(C5)C3)C4)nc3ccccc32)cc1.

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

The InChIKey is HBYPITFJRGEWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O2/c1-32(2,3)26-9-11-27(12-10-26)38-16-6-15-36-29-8-5-4-7-28(29)35-30(36)13-14-34-31(37)33-20-23-17-24(21-33)19-25(18-23)22-33/h4-5,7-12,23-25H,6,13-22H2,1-3H3,(H,34,37).

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

N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide has a molecular weight of 513.73 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 19243130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).