4-but-3-ynyl-1-(2-cyclohexylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one

C29H32N6O — CID 19740800

About 4-but-3-ynyl-1-(2-cyclohexylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one

4-but-3-ynyl-1-(2-cyclohexylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (PubChem CID 19740800) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is 4-but-3-ynyl-1-(2-cyclohexylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 4-but-3-ynyl-1-(2-cyclohexylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
• PubChem CID: 19740800
• Molecular Formula: C29H32N6O
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.26
• IUPAC Name: 4-but-3-ynyl-1-(2-cyclohexylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
• SMILES: C#CCCc1cn(CCC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C29H32N6O/c1-2-3-11-25-21-34(19-18-22-9-5-4-6-10-22)29(36)35(25)20-23-14-16-24(17-15-23)26-12-7-8-13-27(26)28-30-32-33-31-28/h1,7-8,12-17,21-22H,3-6,9-11,18-20H2,(H,30,31,32,33)
• InChIKey: ZNHJLFQBADPEGK-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 81.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-but-3-ynyl-1-(2-cyclohexylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (CID 19740800) is 4-but-3-ynyl-1-(2-cyclohexylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

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

The canonical SMILES for 4-but-3-ynyl-1-(2-cyclohexylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is C#CCCc1cn(CCC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is ZNHJLFQBADPEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O/c1-2-3-11-25-21-34(19-18-22-9-5-4-6-10-22)29(36)35(25)20-23-14-16-24(17-15-23)26-12-7-8-13-27(26)28-30-32-33-31-28/h1,7-8,12-17,21-22H,3-6,9-11,18-20H2,(H,30,31,32,33).

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

4-but-3-ynyl-1-(2-cyclohexylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one has a molecular weight of 480.62 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-but-3-ynyl-1-(2-cyclohexylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 19740800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).