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

C29H31N7O — CID 54263380

IUPAC4-butyl-1-(2-ethyl-6-methylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
SMILESCCCCc1cn(-c2c(C)cccc2CC)c(=O)n1Cc1ccc(-c2cccnc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H31N7O/c1-4-6-11-24-19-36(27-20(3)9-7-10-22(27)5-2)29(37)35(24)18-21-13-15-23(16-14-21)25-12-8-17-30-26(25)28-31-33-34-32-28/h7-10,12-17,19H,4-6,11,18H2,1-3H3,(H,31,32,33,34)
InChIKeyRFBHOTMGXYEBHI-UHFFFAOYSA-N
MW493.62 g/mol
LogP5.14
Rot. Bonds9

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

4-butyl-1-(2-ethyl-6-methylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one (PubChem CID 54263380) has the molecular formula C29H31N7O and a molecular weight of 493.62 g/mol. Its IUPAC name is 4-butyl-1-(2-ethyl-6-methylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

Compound Name4-butyl-1-(2-ethyl-6-methylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
PubChem CID54263380
Molecular FormulaC29H31N7O
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC Name4-butyl-1-(2-ethyl-6-methylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
SMILESCCCCc1cn(-c2c(C)cccc2CC)c(=O)n1Cc1ccc(-c2cccnc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H31N7O/c1-4-6-11-24-19-36(27-20(3)9-7-10-22(27)5-2)29(37)35(24)18-21-13-15-23(16-14-21)25-12-8-17-30-26(25)28-31-33-34-32-28/h7-10,12-17,19H,4-6,11,18H2,1-3H3,(H,31,32,33,34)
InChIKeyRFBHOTMGXYEBHI-UHFFFAOYSA-N
XLogP5.14
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-butyl-1-(2-ethyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
CID 54528619
2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-methylbenzoic acid
CID 54483352
4-butyl-1-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
CID 18384626
4-pentyl-1-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
CID 18384899
1-(2-chloro-6-methylphenyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 22566813
3-methyl-2-[2-oxo-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid
CID 54387638
4-butyl-1-(2-tert-butyl-6-fluorophenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one
CID 54491857
3-methoxy-2-[2-oxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid
CID 54388861
2-[4-butyl-2-oxo-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-fluorobenzoic acid
CID 54335696
4-butyl-1-(2-tert-butyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 10187473
4-butyl-1-(2-propan-2-ylphenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one
CID 54246670
4-butyl-1-(2-ethylphenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazol-2-one
CID 70277185

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(2-ethyl-6-methylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one?
The IUPAC name of 4-butyl-1-(2-ethyl-6-methylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one (CID 54263380) is 4-butyl-1-(2-ethyl-6-methylphenyl)-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-methylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one?
The canonical SMILES for 4-butyl-1-(2-ethyl-6-methylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one is CCCCc1cn(-c2c(C)cccc2CC)c(=O)n1Cc1ccc(-c2cccnc2-c2nn[nH]n2)cc1.
What is the InChIKey of 4-butyl-1-(2-ethyl-6-methylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one?
The InChIKey is RFBHOTMGXYEBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O/c1-4-6-11-24-19-36(27-20(3)9-7-10-22(27)5-2)29(37)35(24)18-21-13-15-23(16-14-21)25-12-8-17-30-26(25)28-31-33-34-32-28/h7-10,12-17,19H,4-6,11,18H2,1-3H3,(H,31,32,33,34).
What are the key properties of 4-butyl-1-(2-ethyl-6-methylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one?
4-butyl-1-(2-ethyl-6-methylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one has a molecular weight of 493.62 g/mol, XLogP of 5.14, 9 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-methylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 54263380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).