1-butan-2-yl-4-hexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one

C27H34N6O — CID 19741012

About 1-butan-2-yl-4-hexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one

1-butan-2-yl-4-hexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (PubChem CID 19741012) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is 1-butan-2-yl-4-hexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 1-butan-2-yl-4-hexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
• PubChem CID: 19741012
• Molecular Formula: C27H34N6O
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.28
• IUPAC Name: 1-butan-2-yl-4-hexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
• SMILES: CCCCCCc1cn(C(C)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C27H34N6O/c1-4-6-7-8-11-23-19-32(20(3)5-2)27(34)33(23)18-21-14-16-22(17-15-21)24-12-9-10-13-25(24)26-28-30-31-29-26/h9-10,12-17,19-20H,4-8,11,18H2,1-3H3,(H,28,29,30,31)
• InChIKey: OCYRWKXVCYYUJY-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 81.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-hexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?

The IUPAC name of 1-butan-2-yl-4-hexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (CID 19741012) is 1-butan-2-yl-4-hexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

What is the SMILES notation for 1-butan-2-yl-4-hexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?

The canonical SMILES for 1-butan-2-yl-4-hexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is CCCCCCc1cn(C(C)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 1-butan-2-yl-4-hexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?

The InChIKey is OCYRWKXVCYYUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O/c1-4-6-7-8-11-23-19-32(20(3)5-2)27(34)33(23)18-21-14-16-22(17-15-21)24-12-9-10-13-25(24)26-28-30-31-29-26/h9-10,12-17,19-20H,4-8,11,18H2,1-3H3,(H,28,29,30,31).

What are the key properties of 1-butan-2-yl-4-hexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?

1-butan-2-yl-4-hexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one has a molecular weight of 458.61 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-hexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 19741012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).