methyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]-2-ethylimidazole-4-carboxylate

C14H15ClFN3O2 — CID 103545352

IUPACmethyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]-2-ethylimidazole-4-carboxylate
SMILESCCc1nc(C(=O)OC)c(N)n1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H15ClFN3O2/c1-3-11-18-12(14(20)21-2)13(17)19(11)7-8-4-5-10(16)9(15)6-8/h4-6H,3,7,17H2,1-2H3
InChIKeyOLQAZXAQUDTVBB-UHFFFAOYSA-N
MW311.74 g/mol
LogP2.66
Rot. Bonds4

About methyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]-2-ethylimidazole-4-carboxylate

methyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]-2-ethylimidazole-4-carboxylate (PubChem CID 103545352) has the molecular formula C14H15ClFN3O2 and a molecular weight of 311.74 g/mol. Its IUPAC name is methyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]-2-ethylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]-2-ethylimidazole-4-carboxylate
PubChem CID103545352
Molecular FormulaC14H15ClFN3O2
Molecular Weight311.74 g/mol
Exact Mass311.08
IUPAC Namemethyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]-2-ethylimidazole-4-carboxylate
SMILESCCc1nc(C(=O)OC)c(N)n1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H15ClFN3O2/c1-3-11-18-12(14(20)21-2)13(17)19(11)7-8-4-5-10(16)9(15)6-8/h4-6H,3,7,17H2,1-2H3
InChIKeyOLQAZXAQUDTVBB-UHFFFAOYSA-N
XLogP2.66
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-amino-2-ethyl-1-[(4-fluorophenyl)methyl]imidazole-4-carboxylate
CID 103544322
methyl 5-amino-2-ethyl-1-[(6-methoxy-3-pyridinyl)methyl]imidazole-4-carboxylate
CID 103545427
methyl 5-amino-2-ethyl-1-[(2-ethylphenyl)methyl]imidazole-4-carboxylate
CID 103545625
methyl 5-amino-1-(2,4-dichlorophenyl)-2-ethylimidazole-4-carboxylate
CID 103544472
methyl 5-amino-1-(2-chloro-6-fluorophenyl)-2-ethylimidazole-4-carboxylate
CID 103546244
methyl 5-amino-2-ethyl-1-(2,2,2-trifluoroethyl)imidazole-4-carboxylate
CID 103544613
methyl 5-amino-2-ethyl-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazole-4-carboxylate
CID 106302530
methyl 5-amino-1-(4-amino-4-oxobutyl)-2-ethylimidazole-4-carboxylate
CID 103544856
methyl 5-amino-2-ethyl-1-(3,4,5-trifluorophenyl)imidazole-4-carboxylate
CID 103545375
methyl 5-amino-2-ethyl-1-(2,2,3,3-tetrafluoropropyl)imidazole-4-carboxylate
CID 106294832
methyl 5-amino-1-[1-(4-chlorophenyl)ethyl]-2-ethylimidazole-4-carboxylate
CID 103544994
methyl 5-amino-2-ethyl-1-(2-methylsulfinylethyl)imidazole-4-carboxylate
CID 103546145

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]-2-ethylimidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]-2-ethylimidazole-4-carboxylate (CID 103545352) is methyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]-2-ethylimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]-2-ethylimidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]-2-ethylimidazole-4-carboxylate is CCc1nc(C(=O)OC)c(N)n1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]-2-ethylimidazole-4-carboxylate?
The InChIKey is OLQAZXAQUDTVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O2/c1-3-11-18-12(14(20)21-2)13(17)19(11)7-8-4-5-10(16)9(15)6-8/h4-6H,3,7,17H2,1-2H3.
What are the key properties of methyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]-2-ethylimidazole-4-carboxylate?
methyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]-2-ethylimidazole-4-carboxylate has a molecular weight of 311.74 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]-2-ethylimidazole-4-carboxylate is sourced from PubChem (CID 103545352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).