ethyl 5-amino-1-[4-(cyanomethyl)phenyl]-2-methylimidazole-4-carboxylate

C15H16N4O2 — CID 62302708

IUPACethyl 5-amino-1-[4-(cyanomethyl)phenyl]-2-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)n(-c2ccc(CC#N)cc2)c1N
InChIInChI=1S/C15H16N4O2/c1-3-21-15(20)13-14(17)19(10(2)18-13)12-6-4-11(5-7-12)8-9-16/h4-7H,3,8,17H2,1-2H3
InChIKeyJYWANYSRLGUKHU-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.01
Rot. Bonds4

About ethyl 5-amino-1-[4-(cyanomethyl)phenyl]-2-methylimidazole-4-carboxylate

ethyl 5-amino-1-[4-(cyanomethyl)phenyl]-2-methylimidazole-4-carboxylate (PubChem CID 62302708) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is ethyl 5-amino-1-[4-(cyanomethyl)phenyl]-2-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[4-(cyanomethyl)phenyl]-2-methylimidazole-4-carboxylate
PubChem CID62302708
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Nameethyl 5-amino-1-[4-(cyanomethyl)phenyl]-2-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)n(-c2ccc(CC#N)cc2)c1N
InChIInChI=1S/C15H16N4O2/c1-3-21-15(20)13-14(17)19(10(2)18-13)12-6-4-11(5-7-12)8-9-16/h4-7H,3,8,17H2,1-2H3
InChIKeyJYWANYSRLGUKHU-UHFFFAOYSA-N
XLogP2.01
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[4-(cyanomethyl)phenyl]-2-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[4-(cyanomethyl)phenyl]-2-methylimidazole-4-carboxylate (CID 62302708) is ethyl 5-amino-1-[4-(cyanomethyl)phenyl]-2-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[4-(cyanomethyl)phenyl]-2-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[4-(cyanomethyl)phenyl]-2-methylimidazole-4-carboxylate is CCOC(=O)c1nc(C)n(-c2ccc(CC#N)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-[4-(cyanomethyl)phenyl]-2-methylimidazole-4-carboxylate?
The InChIKey is JYWANYSRLGUKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-3-21-15(20)13-14(17)19(10(2)18-13)12-6-4-11(5-7-12)8-9-16/h4-7H,3,8,17H2,1-2H3.
What are the key properties of ethyl 5-amino-1-[4-(cyanomethyl)phenyl]-2-methylimidazole-4-carboxylate?
ethyl 5-amino-1-[4-(cyanomethyl)phenyl]-2-methylimidazole-4-carboxylate has a molecular weight of 284.32 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[4-(cyanomethyl)phenyl]-2-methylimidazole-4-carboxylate is sourced from PubChem (CID 62302708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).