1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(2-methylpyrazol-3-yl)methanimine

C21H23N3O2 — CID 122177273

IUPAC1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(2-methylpyrazol-3-yl)methanimine
SMILESCON=C(c1ccccc1COc1cc(C)ccc1C)c1ccnn1C
InChIInChI=1S/C21H23N3O2/c1-15-9-10-16(2)20(13-15)26-14-17-7-5-6-8-18(17)21(23-25-4)19-11-12-22-24(19)3/h5-13H,14H2,1-4H3
InChIKeyTVDOUYGXDGCBNX-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.01
Rot. Bonds6

About 1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(2-methylpyrazol-3-yl)methanimine

1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(2-methylpyrazol-3-yl)methanimine (PubChem CID 122177273) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(2-methylpyrazol-3-yl)methanimine.

Molecular Properties

Compound Name1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(2-methylpyrazol-3-yl)methanimine
PubChem CID122177273
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(2-methylpyrazol-3-yl)methanimine
SMILESCON=C(c1ccccc1COc1cc(C)ccc1C)c1ccnn1C
InChIInChI=1S/C21H23N3O2/c1-15-9-10-16(2)20(13-15)26-14-17-7-5-6-8-18(17)21(23-25-4)19-11-12-22-24(19)3/h5-13H,14H2,1-4H3
InChIKeyTVDOUYGXDGCBNX-UHFFFAOYSA-N
XLogP4.01
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-benzyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanol
CID 2496576
3-fluoro-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile
CID 138471321
3-Methoxy-4-[2-[3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile
CID 138471340
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6894322
2-(3-{2-[(4-fluorobenzyl)oxy]phenyl}-1H-pyrazol-1-yl)-1-ethanol
CID 1485523
3-[4-(4-Fluoro-phenoxy)-phenyl]-1-methyl-1H-pyrazole
CID 11242617
3-methyl-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile
CID 138471279
3-fluoro-4-((1-(3-(1-methyl-1H-pyrazol-5-yl)phenoxy)propan-2-yl)oxy)benzonitrile
CID 138471284
(R)-3-fluoro-4-((1-(3-(1-methyl-1H-pyrazol-5-yl)phenoxy)propan-2-yl)oxy)benzonitrile
CID 138471404
5-(4-Butoxy-phenyl)-1-methyl-1H-pyrazole
CID 11195591
4-((3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl)methyl)-1-(2-fluorophenyl)-5-methyl-1H-pyrazole
CID 49862237
1-[3-[4-(2-Methylpyrazol-3-yl)phenoxy]propyl]piperidine
CID 56661468

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(2-methylpyrazol-3-yl)methanimine?
The IUPAC name of 1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(2-methylpyrazol-3-yl)methanimine (CID 122177273) is 1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(2-methylpyrazol-3-yl)methanimine.
What is the SMILES notation for 1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(2-methylpyrazol-3-yl)methanimine?
The canonical SMILES for 1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(2-methylpyrazol-3-yl)methanimine is CON=C(c1ccccc1COc1cc(C)ccc1C)c1ccnn1C.
What is the InChIKey of 1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(2-methylpyrazol-3-yl)methanimine?
The InChIKey is TVDOUYGXDGCBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-15-9-10-16(2)20(13-15)26-14-17-7-5-6-8-18(17)21(23-25-4)19-11-12-22-24(19)3/h5-13H,14H2,1-4H3.
What are the key properties of 1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(2-methylpyrazol-3-yl)methanimine?
1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(2-methylpyrazol-3-yl)methanimine has a molecular weight of 349.43 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(2-methylpyrazol-3-yl)methanimine is sourced from PubChem (CID 122177273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).