methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-methylimidazole-4-carboxylate

C12H16N4O2 — CID 66154538

IUPACmethyl 3-[(3-ethylimidazol-4-yl)methyl]-2-methylimidazole-4-carboxylate
SMILESCCn1cncc1Cn1c(C(=O)OC)cnc1C
InChIInChI=1S/C12H16N4O2/c1-4-15-8-13-5-10(15)7-16-9(2)14-6-11(16)12(17)18-3/h5-6,8H,4,7H2,1-3H3
InChIKeyLKFZCZBJTXEDIP-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.24
Rot. Bonds4

About methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-methylimidazole-4-carboxylate

methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-methylimidazole-4-carboxylate (PubChem CID 66154538) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-ethylimidazol-4-yl)methyl]-2-methylimidazole-4-carboxylate
PubChem CID66154538
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Namemethyl 3-[(3-ethylimidazol-4-yl)methyl]-2-methylimidazole-4-carboxylate
SMILESCCn1cncc1Cn1c(C(=O)OC)cnc1C
InChIInChI=1S/C12H16N4O2/c1-4-15-8-13-5-10(15)7-16-9(2)14-6-11(16)12(17)18-3/h5-6,8H,4,7H2,1-3H3
InChIKeyLKFZCZBJTXEDIP-UHFFFAOYSA-N
XLogP1.24
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-methylimidazole-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-methylimidazole-4-carboxylate?
The IUPAC name of methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-methylimidazole-4-carboxylate (CID 66154538) is methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-methylimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-methylimidazole-4-carboxylate?
The canonical SMILES for methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-methylimidazole-4-carboxylate is CCn1cncc1Cn1c(C(=O)OC)cnc1C.
What is the InChIKey of methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-methylimidazole-4-carboxylate?
The InChIKey is LKFZCZBJTXEDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-4-15-8-13-5-10(15)7-16-9(2)14-6-11(16)12(17)18-3/h5-6,8H,4,7H2,1-3H3.
What are the key properties of methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-methylimidazole-4-carboxylate?
methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-methylimidazole-4-carboxylate has a molecular weight of 248.29 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-methylimidazole-4-carboxylate is sourced from PubChem (CID 66154538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).