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

C14H14N4O2 — CID 62268800

IUPACethyl 5-amino-1-[(4-cyanophenyl)methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(Cc2ccc(C#N)cc2)c1N
InChIInChI=1S/C14H14N4O2/c1-2-20-14(19)12-13(16)18(9-17-12)8-11-5-3-10(7-15)4-6-11/h3-6,9H,2,8,16H2,1H3
InChIKeyDOHGDDYCSAPBKF-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.56
Rot. Bonds4

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

ethyl 5-amino-1-[(4-cyanophenyl)methyl]imidazole-4-carboxylate (PubChem CID 62268800) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is ethyl 5-amino-1-[(4-cyanophenyl)methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[(4-cyanophenyl)methyl]imidazole-4-carboxylate
PubChem CID62268800
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Nameethyl 5-amino-1-[(4-cyanophenyl)methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(Cc2ccc(C#N)cc2)c1N
InChIInChI=1S/C14H14N4O2/c1-2-20-14(19)12-13(16)18(9-17-12)8-11-5-3-10(7-15)4-6-11/h3-6,9H,2,8,16H2,1H3
InChIKeyDOHGDDYCSAPBKF-UHFFFAOYSA-N
XLogP1.56
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-amino-1-[(4-methoxyphenyl)methyl]imidazole-4-carboxylate
CID 12666140
ethyl 5-amino-1-[(3-chlorophenyl)methyl]imidazole-4-carboxylate
CID 55086211
ethyl 5-amino-1-[(1-methylpyrazol-3-yl)methyl]imidazole-4-carboxylate
CID 82874465
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
ethyl 5-amino-1-(2,2,2-trifluoroethyl)imidazole-4-carboxylate
CID 53418332
ethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 38775271
ethyl 5-amino-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate
CID 113494231
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 5-amino-1-benzylimidazole-4-carboxylate;ethyl 1-benzyl-5-[bis(2,4-dichlorobenzoyl)amino]imidazole-4-carboxylate
CID 157086637
ethyl 5-amino-1-(2-pyrrolidin-1-ylethyl)imidazole-4-carboxylate
CID 55102206
ethyl 1-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)sulfonylamino]imidazole-4-carboxylate
CID 11496184
ethyl 5-amino-1-(3-chloro-2-pyridinyl)imidazole-4-carboxylate
CID 103094737

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[(4-cyanophenyl)methyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[(4-cyanophenyl)methyl]imidazole-4-carboxylate (CID 62268800) is ethyl 5-amino-1-[(4-cyanophenyl)methyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[(4-cyanophenyl)methyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[(4-cyanophenyl)methyl]imidazole-4-carboxylate is CCOC(=O)c1ncn(Cc2ccc(C#N)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-[(4-cyanophenyl)methyl]imidazole-4-carboxylate?
The InChIKey is DOHGDDYCSAPBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-2-20-14(19)12-13(16)18(9-17-12)8-11-5-3-10(7-15)4-6-11/h3-6,9H,2,8,16H2,1H3.
What are the key properties of ethyl 5-amino-1-[(4-cyanophenyl)methyl]imidazole-4-carboxylate?
ethyl 5-amino-1-[(4-cyanophenyl)methyl]imidazole-4-carboxylate has a molecular weight of 270.29 g/mol, XLogP of 1.56, 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-cyanophenyl)methyl]imidazole-4-carboxylate is sourced from PubChem (CID 62268800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).