diethyl 2-butyl-1H-imidazole-4,5-dicarboxylate

C13H20N2O4 — CID 10611949

IUPACdiethyl 2-butyl-1H-imidazole-4,5-dicarboxylate
SMILESCCCCc1nc(C(=O)OCC)c(C(=O)OCC)[nH]1
InChIInChI=1S/C13H20N2O4/c1-4-7-8-9-14-10(12(16)18-5-2)11(15-9)13(17)19-6-3/h4-8H2,1-3H3,(H,14,15)
InChIKeyGRANKRNMQIXUMZ-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.11
Rot. Bonds7

About diethyl 2-butyl-1H-imidazole-4,5-dicarboxylate

diethyl 2-butyl-1H-imidazole-4,5-dicarboxylate (PubChem CID 10611949) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is diethyl 2-butyl-1H-imidazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-butyl-1H-imidazole-4,5-dicarboxylate
PubChem CID10611949
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Namediethyl 2-butyl-1H-imidazole-4,5-dicarboxylate
SMILESCCCCc1nc(C(=O)OCC)c(C(=O)OCC)[nH]1
InChIInChI=1S/C13H20N2O4/c1-4-7-8-9-14-10(12(16)18-5-2)11(15-9)13(17)19-6-3/h4-8H2,1-3H3,(H,14,15)
InChIKeyGRANKRNMQIXUMZ-UHFFFAOYSA-N
XLogP2.11
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 2-propyl-1H-imidazole-4,5-dicarboxylate;hydrochloride
CID 67024452
ethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate
CID 18950842
ethyl 3-butyl-5-oxo-4H-1,2,4-triazine-6-carboxylate
CID 135625474
2-butyl-1H-imidazole-4,5-dicarboxylic acid
CID 19036100
ethyl 2-butyl-4-phenylsulfanyl-1H-imidazole-5-carboxylate
CID 11833650
ethyl 5-[(2S)-2-hydroxybutan-2-yl]-2-propyl-1H-imidazole-4-carboxylate
CID 86313321
ethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate
CID 59079325
ethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
CID 95498234
2-hexyl-5-methyl-1H-imidazole-4-carboxylic acid
CID 167093860
ethyl 4-butyl-3-methyl-1H-pyrrole-2-carboxylate
CID 10878397
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 5-butyl-2-[(1E,4Z)-5-methylsulfanylpenta-1,4-dienyl]-1H-imidazole-4-carboxylate
CID 143290617

Frequently Asked Questions

What is the IUPAC name of diethyl 2-butyl-1H-imidazole-4,5-dicarboxylate?
The IUPAC name of diethyl 2-butyl-1H-imidazole-4,5-dicarboxylate (CID 10611949) is diethyl 2-butyl-1H-imidazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2-butyl-1H-imidazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 2-butyl-1H-imidazole-4,5-dicarboxylate is CCCCc1nc(C(=O)OCC)c(C(=O)OCC)[nH]1.
What is the InChIKey of diethyl 2-butyl-1H-imidazole-4,5-dicarboxylate?
The InChIKey is GRANKRNMQIXUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-4-7-8-9-14-10(12(16)18-5-2)11(15-9)13(17)19-6-3/h4-8H2,1-3H3,(H,14,15).
What are the key properties of diethyl 2-butyl-1H-imidazole-4,5-dicarboxylate?
diethyl 2-butyl-1H-imidazole-4,5-dicarboxylate has a molecular weight of 268.31 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-butyl-1H-imidazole-4,5-dicarboxylate is sourced from PubChem (CID 10611949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).