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

C28H34N6O4 — CID 19741149

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

1-butanoyl-4-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (PubChem CID 19741149) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is 1-butanoyl-4-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 1-butanoyl-4-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
• PubChem CID: 19741149
• Molecular Formula: C28H34N6O4
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.26
• IUPAC Name: 1-butanoyl-4-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
• SMILES: CCCCc1c(C(OC)OC)n(C(=O)CCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C28H34N6O4/c1-5-7-13-23-25(27(37-3)38-4)34(24(35)10-6-2)28(36)33(23)18-19-14-16-20(17-15-19)21-11-8-9-12-22(21)26-29-31-32-30-26/h8-9,11-12,14-17,27H,5-7,10,13,18H2,1-4H3,(H,29,30,31,32)
• InChIKey: JEWPZUPTHOAXBG-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 116.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-butanoyl-4-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (CID 19741149) is 1-butanoyl-4-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

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

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

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

The InChIKey is JEWPZUPTHOAXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-5-7-13-23-25(27(37-3)38-4)34(24(35)10-6-2)28(36)33(23)18-19-14-16-20(17-15-19)21-11-8-9-12-22(21)26-29-31-32-30-26/h8-9,11-12,14-17,27H,5-7,10,13,18H2,1-4H3,(H,29,30,31,32).

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

1-butanoyl-4-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one has a molecular weight of 518.62 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butanoyl-4-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 19741149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).