N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide

C34H45N3O2 — CID 19243140

About N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide

N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide (PubChem CID 19243140) has the molecular formula C34H45N3O2 and a molecular weight of 527.75 g/mol. Its IUPAC name is N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide
• PubChem CID: 19243140
• Molecular Formula: C34H45N3O2
• Molecular Weight: 527.75 g/mol
• Exact Mass: 527.35
• IUPAC Name: N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide
• SMILES: Cc1ccc(C(C)C)c(OCCCCn2c(CCNC(=O)C34CC5CC(CC(C5)C3)C4)nc3ccccc32)c1
• InChI: InChI=1S/C34H45N3O2/c1-23(2)28-11-10-24(3)16-31(28)39-15-7-6-14-37-30-9-5-4-8-29(30)36-32(37)12-13-35-33(38)34-20-25-17-26(21-34)19-27(18-25)22-34/h4-5,8-11,16,23,25-27H,6-7,12-15,17-22H2,1-3H3,(H,35,38)
• InChIKey: SPZBXDOODNPZTK-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.75
LogP ≤ 5	7.20
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-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide?

The IUPAC name of N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide (CID 19243140) is N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide.

What is the SMILES notation for N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide?

The canonical SMILES for N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide is Cc1ccc(C(C)C)c(OCCCCn2c(CCNC(=O)C34CC5CC(CC(C5)C3)C4)nc3ccccc32)c1.

What is the InChIKey of N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide?

The InChIKey is SPZBXDOODNPZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O2/c1-23(2)28-11-10-24(3)16-31(28)39-15-7-6-14-37-30-9-5-4-8-29(30)36-32(37)12-13-35-33(38)34-20-25-17-26(21-34)19-27(18-25)22-34/h4-5,8-11,16,23,25-27H,6-7,12-15,17-22H2,1-3H3,(H,35,38).

What are the key properties of N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide?

N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide has a molecular weight of 527.75 g/mol, XLogP of 7.20, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 19243140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).