methyl 3-[(3,4-dimethylphenyl)methyl]-2-methylimidazole-4-carboxylate

C15H18N2O2 — CID 65171500

IUPACmethyl 3-[(3,4-dimethylphenyl)methyl]-2-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C)n1Cc1ccc(C)c(C)c1
InChIInChI=1S/C15H18N2O2/c1-10-5-6-13(7-11(10)2)9-17-12(3)16-8-14(17)15(18)19-4/h5-8H,9H2,1-4H3
InChIKeyYNUVCJQMEOXKDE-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.64
Rot. Bonds3

About methyl 3-[(3,4-dimethylphenyl)methyl]-2-methylimidazole-4-carboxylate

methyl 3-[(3,4-dimethylphenyl)methyl]-2-methylimidazole-4-carboxylate (PubChem CID 65171500) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 3-[(3,4-dimethylphenyl)methyl]-2-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3,4-dimethylphenyl)methyl]-2-methylimidazole-4-carboxylate
PubChem CID65171500
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Namemethyl 3-[(3,4-dimethylphenyl)methyl]-2-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C)n1Cc1ccc(C)c(C)c1
InChIInChI=1S/C15H18N2O2/c1-10-5-6-13(7-11(10)2)9-17-12(3)16-8-14(17)15(18)19-4/h5-8H,9H2,1-4H3
InChIKeyYNUVCJQMEOXKDE-UHFFFAOYSA-N
XLogP2.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4-dimethylphenyl)methyl]-2-methylimidazole-4-carboxylate?
The IUPAC name of methyl 3-[(3,4-dimethylphenyl)methyl]-2-methylimidazole-4-carboxylate (CID 65171500) is methyl 3-[(3,4-dimethylphenyl)methyl]-2-methylimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(3,4-dimethylphenyl)methyl]-2-methylimidazole-4-carboxylate?
The canonical SMILES for methyl 3-[(3,4-dimethylphenyl)methyl]-2-methylimidazole-4-carboxylate is COC(=O)c1cnc(C)n1Cc1ccc(C)c(C)c1.
What is the InChIKey of methyl 3-[(3,4-dimethylphenyl)methyl]-2-methylimidazole-4-carboxylate?
The InChIKey is YNUVCJQMEOXKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10-5-6-13(7-11(10)2)9-17-12(3)16-8-14(17)15(18)19-4/h5-8H,9H2,1-4H3.
What are the key properties of methyl 3-[(3,4-dimethylphenyl)methyl]-2-methylimidazole-4-carboxylate?
methyl 3-[(3,4-dimethylphenyl)methyl]-2-methylimidazole-4-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4-dimethylphenyl)methyl]-2-methylimidazole-4-carboxylate is sourced from PubChem (CID 65171500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).