ethyl 5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carboxylate

C26H34N2O2 — CID 57033801

IUPACethyl 5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(C)cc2C)[nH]c1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H34N2O2/c1-4-30-25(29)23-22(27-24(28-23)21-6-5-16(2)9-17(21)3)7-8-26-13-18-10-19(14-26)12-20(11-18)15-26/h5-6,9,18-20H,4,7-8,10-15H2,1-3H3,(H,27,28)
InChIKeyZEWUGWKQNKXPHX-UHFFFAOYSA-N
MW406.57 g/mol
LogP6.02
Rot. Bonds6

About ethyl 5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carboxylate

ethyl 5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carboxylate (PubChem CID 57033801) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is ethyl 5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carboxylate
PubChem CID57033801
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Nameethyl 5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(C)cc2C)[nH]c1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H34N2O2/c1-4-30-25(29)23-22(27-24(28-23)21-6-5-16(2)9-17(21)3)7-8-26-13-18-10-19(14-26)12-20(11-18)15-26/h5-6,9,18-20H,4,7-8,10-15H2,1-3H3,(H,27,28)
InChIKeyZEWUGWKQNKXPHX-UHFFFAOYSA-N
XLogP6.02
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(1-adamantyl)ethyl]-2-(2,4-difluorophenyl)-1H-imidazole-4-carboxylic acid
CID 18405662
benzyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate
CID 11599488
ethyl 5-[2-(1-adamantyl)ethyl]-1-benzyl-2-(2-methylphenyl)imidazole-4-carboxylate
CID 57040741
3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11613179
3-[[5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11571166
(2,2,2-trifluoroacetyl) 3-[3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]phenyl]propanoate
CID 87950914
3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazol-4-yl]carbamoylamino]benzoic acid
CID 18405495
2-(2,4-dimethylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 91091221
3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(dimethylamino)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 18405403
ethyl 2-(2,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 62227384
3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11583614
benzyl 5-[2-(1-adamantyl)ethyl]-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-1H-imidazole-4-carboxylate
CID 70162237

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carboxylate (CID 57033801) is ethyl 5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(-c2ccc(C)cc2C)[nH]c1CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carboxylate?
The InChIKey is ZEWUGWKQNKXPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-4-30-25(29)23-22(27-24(28-23)21-6-5-16(2)9-17(21)3)7-8-26-13-18-10-19(14-26)12-20(11-18)15-26/h5-6,9,18-20H,4,7-8,10-15H2,1-3H3,(H,27,28).
What are the key properties of ethyl 5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carboxylate?
ethyl 5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carboxylate has a molecular weight of 406.57 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carboxylate is sourced from PubChem (CID 57033801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).