2-O-ethyl 4-O-(2-methylpropyl) 3-methylimidazole-2,4-dicarboxylate

C12H18N2O4 — CID 14913409

IUPAC2-O-ethyl 4-O-(2-methylpropyl) 3-methylimidazole-2,4-dicarboxylate
SMILESCCOC(=O)c1ncc(C(=O)OCC(C)C)n1C
InChIInChI=1S/C12H18N2O4/c1-5-17-12(16)10-13-6-9(14(10)4)11(15)18-7-8(2)3/h6,8H,5,7H2,1-4H3
InChIKeyVRCCDDRTFXWUIO-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.41
Rot. Bonds5

About 2-O-ethyl 4-O-(2-methylpropyl) 3-methylimidazole-2,4-dicarboxylate

2-O-ethyl 4-O-(2-methylpropyl) 3-methylimidazole-2,4-dicarboxylate (PubChem CID 14913409) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-O-ethyl 4-O-(2-methylpropyl) 3-methylimidazole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-(2-methylpropyl) 3-methylimidazole-2,4-dicarboxylate
PubChem CID14913409
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-O-ethyl 4-O-(2-methylpropyl) 3-methylimidazole-2,4-dicarboxylate
SMILESCCOC(=O)c1ncc(C(=O)OCC(C)C)n1C
InChIInChI=1S/C12H18N2O4/c1-5-17-12(16)10-13-6-9(14(10)4)11(15)18-7-8(2)3/h6,8H,5,7H2,1-4H3
InChIKeyVRCCDDRTFXWUIO-UHFFFAOYSA-N
XLogP1.41
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-O-ethyl 4-O-(2-methylpropyl) 3-methylimidazole-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-ethoxyethenyl)-3-methylimidazole-4-carboxylic acid
CID 165468347
ethyl 2-(4-chlorophenyl)-3-methylimidazole-4-carboxylate
CID 122476726
ethyl 3-(ethoxymethyl)-2-methylimidazole-4-carboxylate
CID 134840870
ethyl 2-methyl-3-phenylimidazole-4-carboxylate
CID 134397442
1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate
CID 69118928
ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate
CID 79318083
2-O-ethyl 1-O-(2-methylpropyl) 4-chloro-5-methylbenzene-1,2-dicarboxylate
CID 23502163
2-methylpropyl 5-(difluoromethyl)pyrazine-2-carboxylate
CID 123532816
2-methylpropyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 61309440
2-methylpropyl 3,5-diethoxybenzoate
CID 139818503
ethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate
CID 145288794
2-methylpropyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
CID 177334632

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-(2-methylpropyl) 3-methylimidazole-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-(2-methylpropyl) 3-methylimidazole-2,4-dicarboxylate (CID 14913409) is 2-O-ethyl 4-O-(2-methylpropyl) 3-methylimidazole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-(2-methylpropyl) 3-methylimidazole-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-(2-methylpropyl) 3-methylimidazole-2,4-dicarboxylate is CCOC(=O)c1ncc(C(=O)OCC(C)C)n1C.
What is the InChIKey of 2-O-ethyl 4-O-(2-methylpropyl) 3-methylimidazole-2,4-dicarboxylate?
The InChIKey is VRCCDDRTFXWUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-5-17-12(16)10-13-6-9(14(10)4)11(15)18-7-8(2)3/h6,8H,5,7H2,1-4H3.
What are the key properties of 2-O-ethyl 4-O-(2-methylpropyl) 3-methylimidazole-2,4-dicarboxylate?
2-O-ethyl 4-O-(2-methylpropyl) 3-methylimidazole-2,4-dicarboxylate has a molecular weight of 254.29 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-(2-methylpropyl) 3-methylimidazole-2,4-dicarboxylate is sourced from PubChem (CID 14913409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).