ethyl 5-amino-1-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate

C15H16N4O2 — CID 62314775

IUPACethyl 5-amino-1-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)n(Cc2cccc(C#N)c2)c1N
InChIInChI=1S/C15H16N4O2/c1-3-21-15(20)13-14(17)19(10(2)18-13)9-12-6-4-5-11(7-12)8-16/h4-7H,3,9,17H2,1-2H3
InChIKeyQKCRJEDVTJKTDH-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.87
Rot. Bonds4

About ethyl 5-amino-1-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate

ethyl 5-amino-1-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate (PubChem CID 62314775) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is ethyl 5-amino-1-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate
PubChem CID62314775
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Nameethyl 5-amino-1-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)n(Cc2cccc(C#N)c2)c1N
InChIInChI=1S/C15H16N4O2/c1-3-21-15(20)13-14(17)19(10(2)18-13)9-12-6-4-5-11(7-12)8-16/h4-7H,3,9,17H2,1-2H3
InChIKeyQKCRJEDVTJKTDH-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-amino-2-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazole-4-carboxylate
CID 62993710
ethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate
CID 54202309
3-[(5-amino-2-methylbenzimidazol-1-yl)methyl]benzonitrile
CID 62506230
ethyl 1-[(3-cyanophenyl)methyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 82585845
ethyl 5-amino-2-methyl-1-(1,2-oxazol-5-ylmethyl)imidazole-4-carboxylate
CID 114186660
3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 65173055
ethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 130299349
ethyl 2-(3-cyanophenyl)-3-[(3-cyanophenyl)methoxy]-5-methylimidazole-4-carboxylate
CID 162654274
ethyl 1-[(3-cyanophenyl)methyl]imidazo[2,1-e]pyrazole-7-carboxylate
CID 82589020
ethyl 3-[(3-cyanophenyl)methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8652407
methyl 3-[(3-cyanophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 50812724
ethyl 5-amino-2-methyl-1-(1,3-thiazol-4-ylmethyl)imidazole-4-carboxylate
CID 63824099

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate (CID 62314775) is ethyl 5-amino-1-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate is CCOC(=O)c1nc(C)n(Cc2cccc(C#N)c2)c1N.
What is the InChIKey of ethyl 5-amino-1-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate?
The InChIKey is QKCRJEDVTJKTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-3-21-15(20)13-14(17)19(10(2)18-13)9-12-6-4-5-11(7-12)8-16/h4-7H,3,9,17H2,1-2H3.
What are the key properties of ethyl 5-amino-1-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate?
ethyl 5-amino-1-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate has a molecular weight of 284.32 g/mol, XLogP of 1.87, 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-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate is sourced from PubChem (CID 62314775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).