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

C29H34N6O2 — CID 19741581

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

4-butyl-1-(cyclohexanecarbonyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (PubChem CID 19741581) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-butyl-1-(cyclohexanecarbonyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 4-butyl-1-(cyclohexanecarbonyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
• PubChem CID: 19741581
• Molecular Formula: C29H34N6O2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.27
• IUPAC Name: 4-butyl-1-(cyclohexanecarbonyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
• SMILES: CCCCc1c(C)n(C(=O)C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C29H34N6O2/c1-3-4-14-26-20(2)35(28(36)23-10-6-5-7-11-23)29(37)34(26)19-21-15-17-22(18-16-21)24-12-8-9-13-25(24)27-30-32-33-31-27/h8-9,12-13,15-18,23H,3-7,10-11,14,19H2,1-2H3,(H,30,31,32,33)
• InChIKey: WNBCUVPOEOIDMW-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 98.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-butyl-1-(cyclohexanecarbonyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (CID 19741581) is 4-butyl-1-(cyclohexanecarbonyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

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

The canonical SMILES for 4-butyl-1-(cyclohexanecarbonyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is CCCCc1c(C)n(C(=O)C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is WNBCUVPOEOIDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-3-4-14-26-20(2)35(28(36)23-10-6-5-7-11-23)29(37)34(26)19-21-15-17-22(18-16-21)24-12-8-9-13-25(24)27-30-32-33-31-27/h8-9,12-13,15-18,23H,3-7,10-11,14,19H2,1-2H3,(H,30,31,32,33).

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

4-butyl-1-(cyclohexanecarbonyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one has a molecular weight of 498.63 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-1-(cyclohexanecarbonyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 19741581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).