methyl 5-amino-1-[2-(2-methylphenyl)ethyl]imidazole-4-carboxylate

C14H17N3O2 — CID 103545766

IUPACmethyl 5-amino-1-[2-(2-methylphenyl)ethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(CCc2ccccc2C)c1N
InChIInChI=1S/C14H17N3O2/c1-10-5-3-4-6-11(10)7-8-17-9-16-12(13(17)15)14(18)19-2/h3-6,9H,7-8,15H2,1-2H3
InChIKeyGKJAZFKDWOYZEJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.80
Rot. Bonds4

About methyl 5-amino-1-[2-(2-methylphenyl)ethyl]imidazole-4-carboxylate

methyl 5-amino-1-[2-(2-methylphenyl)ethyl]imidazole-4-carboxylate (PubChem CID 103545766) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 5-amino-1-[2-(2-methylphenyl)ethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[2-(2-methylphenyl)ethyl]imidazole-4-carboxylate
PubChem CID103545766
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl 5-amino-1-[2-(2-methylphenyl)ethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(CCc2ccccc2C)c1N
InChIInChI=1S/C14H17N3O2/c1-10-5-3-4-6-11(10)7-8-17-9-16-12(13(17)15)14(18)19-2/h3-6,9H,7-8,15H2,1-2H3
InChIKeyGKJAZFKDWOYZEJ-UHFFFAOYSA-N
XLogP1.80
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-amino-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate
CID 103544587
methyl 5-amino-1-[2-(3-fluorophenyl)ethyl]imidazole-4-carboxylate
CID 103544802
methyl 5-amino-1-[2-(3-methylphenoxy)ethyl]imidazole-4-carboxylate
CID 103544901
methyl 5-amino-1-pent-3-ynylimidazole-4-carboxylate
CID 103546247
methyl 5-amino-1-[2-(1,3-thiazol-2-yl)ethyl]imidazole-4-carboxylate
CID 103545450
methyl 5-amino-1-(2-phenylpropyl)imidazole-4-carboxylate
CID 103546066
methyl 5-amino-1-[(2-methyl-3-nitrophenyl)methyl]imidazole-4-carboxylate
CID 103546328
methyl 5-amino-1-(2-ethoxy-2-oxoethyl)imidazole-4-carboxylate
CID 103544849
methyl 5-amino-1-(quinolin-8-ylmethyl)imidazole-4-carboxylate
CID 103545848
methyl 5-amino-1-[3-(tert-butylamino)-3-oxopropyl]imidazole-4-carboxylate
CID 103546039
methyl 5-amino-1-[2-(2,2-difluoroethoxy)ethyl]imidazole-4-carboxylate
CID 114128436
5-amino-1-[2-(2-ethyl-3-methoxyphenyl)ethyl]imidazole-4-carboxamide
CID 59994531

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[2-(2-methylphenyl)ethyl]imidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[2-(2-methylphenyl)ethyl]imidazole-4-carboxylate (CID 103545766) is methyl 5-amino-1-[2-(2-methylphenyl)ethyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[2-(2-methylphenyl)ethyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[2-(2-methylphenyl)ethyl]imidazole-4-carboxylate is COC(=O)c1ncn(CCc2ccccc2C)c1N.
What is the InChIKey of methyl 5-amino-1-[2-(2-methylphenyl)ethyl]imidazole-4-carboxylate?
The InChIKey is GKJAZFKDWOYZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-5-3-4-6-11(10)7-8-17-9-16-12(13(17)15)14(18)19-2/h3-6,9H,7-8,15H2,1-2H3.
What are the key properties of methyl 5-amino-1-[2-(2-methylphenyl)ethyl]imidazole-4-carboxylate?
methyl 5-amino-1-[2-(2-methylphenyl)ethyl]imidazole-4-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[2-(2-methylphenyl)ethyl]imidazole-4-carboxylate is sourced from PubChem (CID 103545766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).