2-methoxy-4-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide

C13H16N4O — CID 106791074

IUPAC2-methoxy-4-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cn2ccnc2C)cc1OC
InChIInChI=1S/C13H16N4O/c1-9-16-5-6-17(9)8-10-3-4-11(13(14)15)12(7-10)18-2/h3-7H,8H2,1-2H3,(H3,14,15)
InChIKeyUBGRAPQFTAEQJA-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.53
Rot. Bonds4

About 2-methoxy-4-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide

2-methoxy-4-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide (PubChem CID 106791074) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-methoxy-4-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-methoxy-4-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide
PubChem CID106791074
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name2-methoxy-4-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cn2ccnc2C)cc1OC
InChIInChI=1S/C13H16N4O/c1-9-16-5-6-17(9)8-10-3-4-11(13(14)15)12(7-10)18-2/h3-7H,8H2,1-2H3,(H3,14,15)
InChIKeyUBGRAPQFTAEQJA-UHFFFAOYSA-N
XLogP1.53
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-methoxy-4-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide?
The IUPAC name of 2-methoxy-4-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide (CID 106791074) is 2-methoxy-4-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 2-methoxy-4-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 2-methoxy-4-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cn2ccnc2C)cc1OC.
What is the InChIKey of 2-methoxy-4-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide?
The InChIKey is UBGRAPQFTAEQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-9-16-5-6-17(9)8-10-3-4-11(13(14)15)12(7-10)18-2/h3-7H,8H2,1-2H3,(H3,14,15).
What are the key properties of 2-methoxy-4-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide?
2-methoxy-4-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide has a molecular weight of 244.30 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 106791074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).