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

C30H36N6O2 — CID 19740016

IUPAC4-butyl-1-(2-cyclohexylacetyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
SMILESCCCCc1c(C)n(C(=O)CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H36N6O2/c1-3-4-14-27-21(2)36(28(37)19-22-10-6-5-7-11-22)30(38)35(27)20-23-15-17-24(18-16-23)25-12-8-9-13-26(25)29-31-33-34-32-29/h8-9,12-13,15-18,22H,3-7,10-11,14,19-20H2,1-2H3,(H,31,32,33,34)
InChIKeyHWDBMTNMZLMPFS-UHFFFAOYSA-N
MW512.66 g/mol
LogP5.81
Rot. Bonds9

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

4-butyl-1-(2-cyclohexylacetyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (PubChem CID 19740016) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 4-butyl-1-(2-cyclohexylacetyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

Compound Name4-butyl-1-(2-cyclohexylacetyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
PubChem CID19740016
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC Name4-butyl-1-(2-cyclohexylacetyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
SMILESCCCCc1c(C)n(C(=O)CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H36N6O2/c1-3-4-14-27-21(2)36(28(37)19-22-10-6-5-7-11-22)30(38)35(27)20-23-15-17-24(18-16-23)25-12-8-9-13-26(25)29-31-33-34-32-29/h8-9,12-13,15-18,22H,3-7,10-11,14,19-20H2,1-2H3,(H,31,32,33,34)
InChIKeyHWDBMTNMZLMPFS-UHFFFAOYSA-N
XLogP5.81
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-butyl-1-(cyclohexanecarbonyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741581
4-butyl-1-(cyclohexylmethyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741583
4-butyl-1-(cyclohexanecarbonyl)-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740453
3-(cyclohexanecarbonyl)-2-oxo-5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
CID 19741102
4-butyl-1-tert-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740479
5-(cyclohexanecarbonyl)-4-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one
CID 19741453
1-(2-cyclohexylacetyl)-4-(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741346
2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-formyl-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740536
2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19739991
1-butanoyl-4-butyl-5-(dimethoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741149
4-cyclohexyl-1-pentanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740317
2-(2-cyclohexylethyl)-5-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70202044

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(2-cyclohexylacetyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
The IUPAC name of 4-butyl-1-(2-cyclohexylacetyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (CID 19740016) is 4-butyl-1-(2-cyclohexylacetyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.
What is the SMILES notation for 4-butyl-1-(2-cyclohexylacetyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
The canonical SMILES for 4-butyl-1-(2-cyclohexylacetyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is CCCCc1c(C)n(C(=O)CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 4-butyl-1-(2-cyclohexylacetyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
The InChIKey is HWDBMTNMZLMPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-3-4-14-27-21(2)36(28(37)19-22-10-6-5-7-11-22)30(38)35(27)20-23-15-17-24(18-16-23)25-12-8-9-13-26(25)29-31-33-34-32-29/h8-9,12-13,15-18,22H,3-7,10-11,14,19-20H2,1-2H3,(H,31,32,33,34).
What are the key properties of 4-butyl-1-(2-cyclohexylacetyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
4-butyl-1-(2-cyclohexylacetyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one has a molecular weight of 512.66 g/mol, XLogP of 5.81, 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-cyclohexylacetyl)-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 19740016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).