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

C33H44N6O3 — CID 19740858

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

1-(2-cyclohexylethyl)-5-(dimethoxymethyl)-4-(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (PubChem CID 19740858) has the molecular formula C33H44N6O3 and a molecular weight of 572.75 g/mol. Its IUPAC name is 1-(2-cyclohexylethyl)-5-(dimethoxymethyl)-4-(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 1-(2-cyclohexylethyl)-5-(dimethoxymethyl)-4-(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
• PubChem CID: 19740858
• Molecular Formula: C33H44N6O3
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.35
• IUPAC Name: 1-(2-cyclohexylethyl)-5-(dimethoxymethyl)-4-(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
• SMILES: COC(OC)c1c(CCC(C)C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n1CCC1CCCCC1
• InChI: InChI=1S/C33H44N6O3/c1-23(2)14-19-29-30(32(41-3)42-4)38(21-20-24-10-6-5-7-11-24)33(40)39(29)22-25-15-17-26(18-16-25)27-12-8-9-13-28(27)31-34-36-37-35-31/h8-9,12-13,15-18,23-24,32H,5-7,10-11,14,19-22H2,1-4H3,(H,34,35,36,37)
• InChIKey: YZDDPCSMLILKKB-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 99.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	6.40
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 1-(2-cyclohexylethyl)-5-(dimethoxymethyl)-4-(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?

The IUPAC name of 1-(2-cyclohexylethyl)-5-(dimethoxymethyl)-4-(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (CID 19740858) is 1-(2-cyclohexylethyl)-5-(dimethoxymethyl)-4-(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

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

The canonical SMILES for 1-(2-cyclohexylethyl)-5-(dimethoxymethyl)-4-(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is COC(OC)c1c(CCC(C)C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n1CCC1CCCCC1.

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

The InChIKey is YZDDPCSMLILKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O3/c1-23(2)14-19-29-30(32(41-3)42-4)38(21-20-24-10-6-5-7-11-24)33(40)39(29)22-25-15-17-26(18-16-25)27-12-8-9-13-28(27)31-34-36-37-35-31/h8-9,12-13,15-18,23-24,32H,5-7,10-11,14,19-22H2,1-4H3,(H,34,35,36,37).

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

1-(2-cyclohexylethyl)-5-(dimethoxymethyl)-4-(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one has a molecular weight of 572.75 g/mol, XLogP of 6.40, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-cyclohexylethyl)-5-(dimethoxymethyl)-4-(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 19740858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).