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

C31H36N6O — CID 67755127

IUPAC1-(1-adamantyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
SMILESCCCCc1cn(C23CC4CC(CC(C4)C2)C3)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H36N6O/c1-2-3-6-26-20-37(31-16-22-13-23(17-31)15-24(14-22)18-31)30(38)36(26)19-21-9-11-25(12-10-21)27-7-4-5-8-28(27)29-32-34-35-33-29/h4-5,7-12,20,22-24H,2-3,6,13-19H2,1H3,(H,32,33,34,35)
InChIKeyBOPRZCNGYFZGQX-UHFFFAOYSA-N
MW508.67 g/mol
LogP5.81
Rot. Bonds8

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

1-(1-adamantyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (PubChem CID 67755127) has the molecular formula C31H36N6O and a molecular weight of 508.67 g/mol. Its IUPAC name is 1-(1-adamantyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

Compound Name1-(1-adamantyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
PubChem CID67755127
Molecular FormulaC31H36N6O
Molecular Weight508.67 g/mol
Exact Mass508.30
IUPAC Name1-(1-adamantyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
SMILESCCCCc1cn(C23CC4CC(CC(C4)C2)C3)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H36N6O/c1-2-3-6-26-20-37(31-16-22-13-23(17-31)15-24(14-22)18-31)30(38)36(26)19-21-9-11-25(12-10-21)27-7-4-5-8-28(27)29-32-34-35-33-29/h4-5,7-12,20,22-24H,2-3,6,13-19H2,1H3,(H,32,33,34,35)
InChIKeyBOPRZCNGYFZGQX-UHFFFAOYSA-N
XLogP5.81
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-butyl-1-cyclopentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 67755019
4-butyl-1-(1-cyclopropylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 67754920
1-butanoyl-4-hexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740776
4-butyl-1-(2-chloro-6-propan-2-ylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 10119108
1-(2-hydroxyphenyl)-4-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 22566902
1-butan-2-yl-4-hexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741012
4-butyl-1-(2-fluoro-6-propan-2-ylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 10142273
1-propanoyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741156
1-(2-chloro-6-methylphenyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 22566813
5-[2-[4-[[5-(1-adamantyl)-3-butyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 20604693
2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-chlorobenzoic acid
CID 10119200
4-butyl-1-(2-tert-butyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 10187473

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
The IUPAC name of 1-(1-adamantyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (CID 67755127) is 1-(1-adamantyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.
What is the SMILES notation for 1-(1-adamantyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
The canonical SMILES for 1-(1-adamantyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is CCCCc1cn(C23CC4CC(CC(C4)C2)C3)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1-(1-adamantyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
The InChIKey is BOPRZCNGYFZGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O/c1-2-3-6-26-20-37(31-16-22-13-23(17-31)15-24(14-22)18-31)30(38)36(26)19-21-9-11-25(12-10-21)27-7-4-5-8-28(27)29-32-34-35-33-29/h4-5,7-12,20,22-24H,2-3,6,13-19H2,1H3,(H,32,33,34,35).
What are the key properties of 1-(1-adamantyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
1-(1-adamantyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one has a molecular weight of 508.67 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 67755127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).