methyl 3-(1-phenylethyl)imidazole-4-carboxylate

C13H14N2O2 — CID 21474

IUPACmethyl 3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1C(C)c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-10(11-6-4-3-5-7-11)15-9-14-8-12(15)13(16)17-2/h3-10H,1-2H3
InChIKeyFHFZEKYDSVTYLL-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.28
Rot. Bonds3

About methyl 3-(1-phenylethyl)imidazole-4-carboxylate

methyl 3-(1-phenylethyl)imidazole-4-carboxylate (PubChem CID 21474) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl 3-(1-phenylethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-phenylethyl)imidazole-4-carboxylate
PubChem CID21474
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl 3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1C(C)c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-10(11-6-4-3-5-7-11)15-9-14-8-12(15)13(16)17-2/h3-10H,1-2H3
InChIKeyFHFZEKYDSVTYLL-UHFFFAOYSA-N
XLogP2.28
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-phenylethyl)imidazole-4-carboxylate?
The IUPAC name of methyl 3-(1-phenylethyl)imidazole-4-carboxylate (CID 21474) is methyl 3-(1-phenylethyl)imidazole-4-carboxylate.
What is the SMILES notation for methyl 3-(1-phenylethyl)imidazole-4-carboxylate?
The canonical SMILES for methyl 3-(1-phenylethyl)imidazole-4-carboxylate is COC(=O)c1cncn1C(C)c1ccccc1.
What is the InChIKey of methyl 3-(1-phenylethyl)imidazole-4-carboxylate?
The InChIKey is FHFZEKYDSVTYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-10(11-6-4-3-5-7-11)15-9-14-8-12(15)13(16)17-2/h3-10H,1-2H3.
What are the key properties of methyl 3-(1-phenylethyl)imidazole-4-carboxylate?
methyl 3-(1-phenylethyl)imidazole-4-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-phenylethyl)imidazole-4-carboxylate is sourced from PubChem (CID 21474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).