4-butyl-1-(2-ethyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one

C31H35N7O — CID 54528619

About 4-butyl-1-(2-ethyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one

4-butyl-1-(2-ethyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one (PubChem CID 54528619) has the molecular formula C31H35N7O and a molecular weight of 521.67 g/mol. Its IUPAC name is 4-butyl-1-(2-ethyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 4-butyl-1-(2-ethyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
• PubChem CID: 54528619
• Molecular Formula: C31H35N7O
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.29
• IUPAC Name: 4-butyl-1-(2-ethyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
• SMILES: CCCCc1cn(-c2c(CC)cccc2CCC)c(=O)n1Cc1ccc(-c2cccnc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C31H35N7O/c1-4-7-13-26-21-38(29-23(6-3)11-8-12-25(29)10-5-2)31(39)37(26)20-22-15-17-24(18-16-22)27-14-9-19-32-28(27)30-33-35-36-34-30/h8-9,11-12,14-19,21H,4-7,10,13,20H2,1-3H3,(H,33,34,35,36)
• InChIKey: YUXMBSCQYBOPKP-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(2-ethyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one?

The IUPAC name of 4-butyl-1-(2-ethyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one (CID 54528619) is 4-butyl-1-(2-ethyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one.

What is the SMILES notation for 4-butyl-1-(2-ethyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one?

The canonical SMILES for 4-butyl-1-(2-ethyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one is CCCCc1cn(-c2c(CC)cccc2CCC)c(=O)n1Cc1ccc(-c2cccnc2-c2nn[nH]n2)cc1.

What is the InChIKey of 4-butyl-1-(2-ethyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one?

The InChIKey is YUXMBSCQYBOPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O/c1-4-7-13-26-21-38(29-23(6-3)11-8-12-25(29)10-5-2)31(39)37(26)20-22-15-17-24(18-16-22)27-14-9-19-32-28(27)30-33-35-36-34-30/h8-9,11-12,14-19,21H,4-7,10,13,20H2,1-3H3,(H,33,34,35,36).

What are the key properties of 4-butyl-1-(2-ethyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one?

4-butyl-1-(2-ethyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one has a molecular weight of 521.67 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-1-(2-ethyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 54528619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).