ethyl 5-amino-1-[(3-chlorophenyl)methyl]imidazole-4-carboxylate

C13H14ClN3O2 — CID 55086211

IUPACethyl 5-amino-1-[(3-chlorophenyl)methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(Cc2cccc(Cl)c2)c1N
InChIInChI=1S/C13H14ClN3O2/c1-2-19-13(18)11-12(15)17(8-16-11)7-9-4-3-5-10(14)6-9/h3-6,8H,2,7,15H2,1H3
InChIKeyTXYOHGFRKSMPMM-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.34
Rot. Bonds4

About ethyl 5-amino-1-[(3-chlorophenyl)methyl]imidazole-4-carboxylate

ethyl 5-amino-1-[(3-chlorophenyl)methyl]imidazole-4-carboxylate (PubChem CID 55086211) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is ethyl 5-amino-1-[(3-chlorophenyl)methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[(3-chlorophenyl)methyl]imidazole-4-carboxylate
PubChem CID55086211
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Nameethyl 5-amino-1-[(3-chlorophenyl)methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(Cc2cccc(Cl)c2)c1N
InChIInChI=1S/C13H14ClN3O2/c1-2-19-13(18)11-12(15)17(8-16-11)7-9-4-3-5-10(14)6-9/h3-6,8H,2,7,15H2,1H3
InChIKeyTXYOHGFRKSMPMM-UHFFFAOYSA-N
XLogP2.34
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-amino-1-[(4-methoxyphenyl)methyl]imidazole-4-carboxylate
CID 12666140
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-[(4-cyanophenyl)methyl]imidazole-4-carboxylate
CID 62268800
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
1-[(3-chlorophenyl)methyl]imidazole-4,5-dicarboxamide
CID 122517687
ethyl 5-amino-1-[(1-methylpyrazol-3-yl)methyl]imidazole-4-carboxylate
CID 82874465
ethyl 5-amino-1-(2,2,2-trifluoroethyl)imidazole-4-carboxylate
CID 53418332
ethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate
CID 76849388
ethyl 5-[(3-chlorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxylate
CID 165177655
1-[(3-chlorophenyl)methyl]-4,5-dimethylimidazole
CID 115624826
ethyl 5-amino-1-(3-chloro-2-pyridinyl)imidazole-4-carboxylate
CID 103094737
ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 162639245

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[(3-chlorophenyl)methyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[(3-chlorophenyl)methyl]imidazole-4-carboxylate (CID 55086211) is ethyl 5-amino-1-[(3-chlorophenyl)methyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[(3-chlorophenyl)methyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[(3-chlorophenyl)methyl]imidazole-4-carboxylate is CCOC(=O)c1ncn(Cc2cccc(Cl)c2)c1N.
What is the InChIKey of ethyl 5-amino-1-[(3-chlorophenyl)methyl]imidazole-4-carboxylate?
The InChIKey is TXYOHGFRKSMPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-2-19-13(18)11-12(15)17(8-16-11)7-9-4-3-5-10(14)6-9/h3-6,8H,2,7,15H2,1H3.
What are the key properties of ethyl 5-amino-1-[(3-chlorophenyl)methyl]imidazole-4-carboxylate?
ethyl 5-amino-1-[(3-chlorophenyl)methyl]imidazole-4-carboxylate has a molecular weight of 279.73 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[(3-chlorophenyl)methyl]imidazole-4-carboxylate is sourced from PubChem (CID 55086211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).