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

C28H34N6O — CID 67869731

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

4-butan-2-yl-5-(cyclohexylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one (PubChem CID 67869731) has the molecular formula C28H34N6O and a molecular weight of 470.62 g/mol. Its IUPAC name is 4-butan-2-yl-5-(cyclohexylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 4-butan-2-yl-5-(cyclohexylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one
• PubChem CID: 67869731
• Molecular Formula: C28H34N6O
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.28
• IUPAC Name: 4-butan-2-yl-5-(cyclohexylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one
• SMILES: CCC(C)c1c(CC2CCCCC2)[nH]c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C28H34N6O/c1-3-19(2)26-25(17-20-9-5-4-6-10-20)29-28(35)34(26)18-21-13-15-22(16-14-21)23-11-7-8-12-24(23)27-30-32-33-31-27/h7-8,11-16,19-20H,3-6,9-10,17-18H2,1-2H3,(H,29,35)(H,30,31,32,33)
• InChIKey: JNZZOMULWSPFQM-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 92.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-butan-2-yl-5-(cyclohexylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one (CID 67869731) is 4-butan-2-yl-5-(cyclohexylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one.

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

The canonical SMILES for 4-butan-2-yl-5-(cyclohexylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one is CCC(C)c1c(CC2CCCCC2)[nH]c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is JNZZOMULWSPFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O/c1-3-19(2)26-25(17-20-9-5-4-6-10-20)29-28(35)34(26)18-21-13-15-22(16-14-21)23-11-7-8-12-24(23)27-30-32-33-31-27/h7-8,11-16,19-20H,3-6,9-10,17-18H2,1-2H3,(H,29,35)(H,30,31,32,33).

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

4-butan-2-yl-5-(cyclohexylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one has a molecular weight of 470.62 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-yl-5-(cyclohexylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one is sourced from PubChem (CID 67869731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).