N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-1-methylimidazol-2-amine;oxalic acid

C21H22FN3O6 — CID 23724429

IUPACN-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-1-methylimidazol-2-amine;oxalic acid
SMILESCOc1ccc(OC)c(CNc2ncc(-c3ccc(F)cc3)n2C)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H20FN3O2.C2H2O4/c1-23-17(13-4-6-15(20)7-5-13)12-22-19(23)21-11-14-10-16(24-2)8-9-18(14)25-3;3-1(4)2(5)6/h4-10,12H,11H2,1-3H3,(H,21,22);(H,3,4)(H,5,6)
InChIKeyRPWDORCFRZBHQT-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.01
Rot. Bonds6

About N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-1-methylimidazol-2-amine;oxalic acid

N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-1-methylimidazol-2-amine;oxalic acid (PubChem CID 23724429) has the molecular formula C21H22FN3O6 and a molecular weight of 431.42 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-1-methylimidazol-2-amine;oxalic acid.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-1-methylimidazol-2-amine;oxalic acid
PubChem CID23724429
Molecular FormulaC21H22FN3O6
Molecular Weight431.42 g/mol
Exact Mass431.15
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-1-methylimidazol-2-amine;oxalic acid
SMILESCOc1ccc(OC)c(CNc2ncc(-c3ccc(F)cc3)n2C)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H20FN3O2.C2H2O4/c1-23-17(13-4-6-15(20)7-5-13)12-22-19(23)21-11-14-10-16(24-2)8-9-18(14)25-3;3-1(4)2(5)6/h4-10,12H,11H2,1-3H3,(H,21,22);(H,3,4)(H,5,6)
InChIKeyRPWDORCFRZBHQT-UHFFFAOYSA-N
XLogP3.01
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-1-methylimidazol-2-amine;oxalic acid?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-1-methylimidazol-2-amine;oxalic acid (CID 23724429) is N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-1-methylimidazol-2-amine;oxalic acid.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-1-methylimidazol-2-amine;oxalic acid?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-1-methylimidazol-2-amine;oxalic acid is COc1ccc(OC)c(CNc2ncc(-c3ccc(F)cc3)n2C)c1.O=C(O)C(=O)O.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-1-methylimidazol-2-amine;oxalic acid?
The InChIKey is RPWDORCFRZBHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2.C2H2O4/c1-23-17(13-4-6-15(20)7-5-13)12-22-19(23)21-11-14-10-16(24-2)8-9-18(14)25-3;3-1(4)2(5)6/h4-10,12H,11H2,1-3H3,(H,21,22);(H,3,4)(H,5,6).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-1-methylimidazol-2-amine;oxalic acid?
N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-1-methylimidazol-2-amine;oxalic acid has a molecular weight of 431.42 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)-1-methylimidazol-2-amine;oxalic acid is sourced from PubChem (CID 23724429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).