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

C31H34N6O3 — CID 19741532

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

5-(dimethoxymethyl)-1-(2-phenylethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (PubChem CID 19741532) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 5-(dimethoxymethyl)-1-(2-phenylethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 5-(dimethoxymethyl)-1-(2-phenylethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
• PubChem CID: 19741532
• Molecular Formula: C31H34N6O3
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.27
• IUPAC Name: 5-(dimethoxymethyl)-1-(2-phenylethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
• SMILES: CCCc1c(C(OC)OC)n(CCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C31H34N6O3/c1-4-10-27-28(30(39-2)40-3)36(20-19-22-11-6-5-7-12-22)31(38)37(27)21-23-15-17-24(18-16-23)25-13-8-9-14-26(25)29-32-34-35-33-29/h5-9,11-18,30H,4,10,19-21H2,1-3H3,(H,32,33,34,35)
• InChIKey: HHVGDHHHNKGRSC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 99.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 5-(dimethoxymethyl)-1-(2-phenylethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?

The IUPAC name of 5-(dimethoxymethyl)-1-(2-phenylethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (CID 19741532) is 5-(dimethoxymethyl)-1-(2-phenylethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

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

The canonical SMILES for 5-(dimethoxymethyl)-1-(2-phenylethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is CCCc1c(C(OC)OC)n(CCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is HHVGDHHHNKGRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-4-10-27-28(30(39-2)40-3)36(20-19-22-11-6-5-7-12-22)31(38)37(27)21-23-15-17-24(18-16-23)25-13-8-9-14-26(25)29-32-34-35-33-29/h5-9,11-18,30H,4,10,19-21H2,1-3H3,(H,32,33,34,35).

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

5-(dimethoxymethyl)-1-(2-phenylethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one has a molecular weight of 538.65 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(dimethoxymethyl)-1-(2-phenylethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 19741532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).