ethyl 2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboxylate;2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboximidamide;hydrochloride

C26H29ClF2N6O2 — CID 159425645

IUPACethyl 2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboxylate;2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboximidamide;hydrochloride
SMILESCCOC(=O)c1cn(C)c(Cc2ccccc2F)n1.Cl.[H]/N=C(\N)c1cn(C)c(Cc2ccccc2F)n1
InChIInChI=1S/C14H15FN2O2.C12H13FN4.ClH/c1-3-19-14(18)12-9-17(2)13(16-12)8-10-6-4-5-7-11(10)15;1-17-7-10(12(14)15)16-11(17)6-8-4-2-3-5-9(8)13;/h4-7,9H,3,8H2,1-2H3;2-5,7H,6H2,1H3,(H3,14,15);1H
InChIKeyFBLWNIPJDCPSAE-UHFFFAOYSA-N
MW531.01 g/mol
LogP4.18
Rot. Bonds7

About ethyl 2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboxylate;2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboximidamide;hydrochloride

ethyl 2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboxylate;2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboximidamide;hydrochloride (PubChem CID 159425645) has the molecular formula C26H29ClF2N6O2 and a molecular weight of 531.01 g/mol. Its IUPAC name is ethyl 2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboxylate;2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboximidamide;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboxylate;2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboximidamide;hydrochloride
PubChem CID159425645
Molecular FormulaC26H29ClF2N6O2
Molecular Weight531.01 g/mol
Exact Mass530.20
IUPAC Nameethyl 2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboxylate;2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboximidamide;hydrochloride
SMILESCCOC(=O)c1cn(C)c(Cc2ccccc2F)n1.Cl.[H]/N=C(\N)c1cn(C)c(Cc2ccccc2F)n1
InChIInChI=1S/C14H15FN2O2.C12H13FN4.ClH/c1-3-19-14(18)12-9-17(2)13(16-12)8-10-6-4-5-7-11(10)15;1-17-7-10(12(14)15)16-11(17)6-8-4-2-3-5-9(8)13;/h4-7,9H,3,8H2,1-2H3;2-5,7H,6H2,1H3,(H3,14,15);1H
InChIKeyFBLWNIPJDCPSAE-UHFFFAOYSA-N
XLogP4.18
TPSA111.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.01
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboxylate;2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboximidamide;hydrochloride?
The IUPAC name of ethyl 2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboxylate;2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboximidamide;hydrochloride (CID 159425645) is ethyl 2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboxylate;2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboximidamide;hydrochloride.
What is the SMILES notation for ethyl 2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboxylate;2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboximidamide;hydrochloride?
The canonical SMILES for ethyl 2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboxylate;2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboximidamide;hydrochloride is CCOC(=O)c1cn(C)c(Cc2ccccc2F)n1.Cl.[H]/N=C(\N)c1cn(C)c(Cc2ccccc2F)n1.
What is the InChIKey of ethyl 2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboxylate;2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboximidamide;hydrochloride?
The InChIKey is FBLWNIPJDCPSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2.C12H13FN4.ClH/c1-3-19-14(18)12-9-17(2)13(16-12)8-10-6-4-5-7-11(10)15;1-17-7-10(12(14)15)16-11(17)6-8-4-2-3-5-9(8)13;/h4-7,9H,3,8H2,1-2H3;2-5,7H,6H2,1H3,(H3,14,15);1H.
What are the key properties of ethyl 2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboxylate;2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboximidamide;hydrochloride?
ethyl 2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboxylate;2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboximidamide;hydrochloride has a molecular weight of 531.01 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboxylate;2-[(2-fluorophenyl)methyl]-1-methylimidazole-4-carboximidamide;hydrochloride is sourced from PubChem (CID 159425645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).