2-imidazol-1-yl-1-(4-methoxyphenyl)-N-methylethanimine oxide

C13H15N3O2 — CID 14085920

IUPAC2-imidazol-1-yl-1-(4-methoxyphenyl)-N-methylethanimine oxide
SMILESCOc1ccc(/C(Cn2ccnc2)=[N+](\C)[O-])cc1
InChIInChI=1S/C13H15N3O2/c1-15(17)13(9-16-8-7-14-10-16)11-3-5-12(18-2)6-4-11/h3-8,10H,9H2,1-2H3/b15-13+
InChIKeyOGNRSBTUOMTXFH-FYWRMAATSA-N
MW245.28 g/mol
LogP1.52
Rot. Bonds4

About 2-imidazol-1-yl-1-(4-methoxyphenyl)-N-methylethanimine oxide

2-imidazol-1-yl-1-(4-methoxyphenyl)-N-methylethanimine oxide (PubChem CID 14085920) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-imidazol-1-yl-1-(4-methoxyphenyl)-N-methylethanimine oxide.

Molecular Properties

Compound Name2-imidazol-1-yl-1-(4-methoxyphenyl)-N-methylethanimine oxide
PubChem CID14085920
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-imidazol-1-yl-1-(4-methoxyphenyl)-N-methylethanimine oxide
SMILESCOc1ccc(/C(Cn2ccnc2)=[N+](\C)[O-])cc1
InChIInChI=1S/C13H15N3O2/c1-15(17)13(9-16-8-7-14-10-16)11-3-5-12(18-2)6-4-11/h3-8,10H,9H2,1-2H3/b15-13+
InChIKeyOGNRSBTUOMTXFH-FYWRMAATSA-N
XLogP1.52
TPSA53.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-1-(4-methoxyphenyl)-N-methylethanimine oxide?
The IUPAC name of 2-imidazol-1-yl-1-(4-methoxyphenyl)-N-methylethanimine oxide (CID 14085920) is 2-imidazol-1-yl-1-(4-methoxyphenyl)-N-methylethanimine oxide.
What is the SMILES notation for 2-imidazol-1-yl-1-(4-methoxyphenyl)-N-methylethanimine oxide?
The canonical SMILES for 2-imidazol-1-yl-1-(4-methoxyphenyl)-N-methylethanimine oxide is COc1ccc(/C(Cn2ccnc2)=[N+](\C)[O-])cc1.
What is the InChIKey of 2-imidazol-1-yl-1-(4-methoxyphenyl)-N-methylethanimine oxide?
The InChIKey is OGNRSBTUOMTXFH-FYWRMAATSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-15(17)13(9-16-8-7-14-10-16)11-3-5-12(18-2)6-4-11/h3-8,10H,9H2,1-2H3/b15-13+.
What are the key properties of 2-imidazol-1-yl-1-(4-methoxyphenyl)-N-methylethanimine oxide?
2-imidazol-1-yl-1-(4-methoxyphenyl)-N-methylethanimine oxide has a molecular weight of 245.28 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-1-(4-methoxyphenyl)-N-methylethanimine oxide is sourced from PubChem (CID 14085920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).