5-[[2-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-methoxypyridine-4-carbaldehyde

C16H17N3O3 — CID 145045544

IUPAC5-[[2-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-methoxypyridine-4-carbaldehyde
SMILES[H]/N=C/c1c(COc2cnc(OC)cc2C=O)cccc1NC
InChIInChI=1S/C16H17N3O3/c1-18-14-5-3-4-11(13(14)7-17)10-22-15-8-19-16(21-2)6-12(15)9-20/h3-9,17-18H,10H2,1-2H3/b17-7+
InChIKeyUMNXYNOSHCWBII-REZTVBANSA-N
MW299.33 g/mol
LogP2.52
Rot. Bonds7

About 5-[[2-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-methoxypyridine-4-carbaldehyde

5-[[2-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-methoxypyridine-4-carbaldehyde (PubChem CID 145045544) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 5-[[2-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-methoxypyridine-4-carbaldehyde.

Molecular Properties

Compound Name5-[[2-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-methoxypyridine-4-carbaldehyde
PubChem CID145045544
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name5-[[2-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-methoxypyridine-4-carbaldehyde
SMILES[H]/N=C/c1c(COc2cnc(OC)cc2C=O)cccc1NC
InChIInChI=1S/C16H17N3O3/c1-18-14-5-3-4-11(13(14)7-17)10-22-15-8-19-16(21-2)6-12(15)9-20/h3-9,17-18H,10H2,1-2H3/b17-7+
InChIKeyUMNXYNOSHCWBII-REZTVBANSA-N
XLogP2.52
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-methoxypyridine-4-carbaldehyde?
The IUPAC name of 5-[[2-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-methoxypyridine-4-carbaldehyde (CID 145045544) is 5-[[2-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-methoxypyridine-4-carbaldehyde.
What is the SMILES notation for 5-[[2-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-methoxypyridine-4-carbaldehyde?
The canonical SMILES for 5-[[2-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-methoxypyridine-4-carbaldehyde is [H]/N=C/c1c(COc2cnc(OC)cc2C=O)cccc1NC.
What is the InChIKey of 5-[[2-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-methoxypyridine-4-carbaldehyde?
The InChIKey is UMNXYNOSHCWBII-REZTVBANSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-18-14-5-3-4-11(13(14)7-17)10-22-15-8-19-16(21-2)6-12(15)9-20/h3-9,17-18H,10H2,1-2H3/b17-7+.
What are the key properties of 5-[[2-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-methoxypyridine-4-carbaldehyde?
5-[[2-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-methoxypyridine-4-carbaldehyde has a molecular weight of 299.33 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-methoxypyridine-4-carbaldehyde is sourced from PubChem (CID 145045544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).