3-methanimidoyl-6-methyl-1-[(4-methylphenyl)methyl]-4-(oxan-4-ylamino)pyridin-2-one

C20H25N3O2 — CID 155014628

IUPAC3-methanimidoyl-6-methyl-1-[(4-methylphenyl)methyl]-4-(oxan-4-ylamino)pyridin-2-one
SMILES[H]/N=C/c1c(NC2CCOCC2)cc(C)n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C20H25N3O2/c1-14-3-5-16(6-4-14)13-23-15(2)11-19(18(12-21)20(23)24)22-17-7-9-25-10-8-17/h3-6,11-12,17,21-22H,7-10,13H2,1-2H3/b21-12+
InChIKeyDOECJWYQEVOGRB-CIAFOILYSA-N
MW339.44 g/mol
LogP3.10
Rot. Bonds5

About 3-methanimidoyl-6-methyl-1-[(4-methylphenyl)methyl]-4-(oxan-4-ylamino)pyridin-2-one

3-methanimidoyl-6-methyl-1-[(4-methylphenyl)methyl]-4-(oxan-4-ylamino)pyridin-2-one (PubChem CID 155014628) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-methanimidoyl-6-methyl-1-[(4-methylphenyl)methyl]-4-(oxan-4-ylamino)pyridin-2-one.

Molecular Properties

Compound Name3-methanimidoyl-6-methyl-1-[(4-methylphenyl)methyl]-4-(oxan-4-ylamino)pyridin-2-one
PubChem CID155014628
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name3-methanimidoyl-6-methyl-1-[(4-methylphenyl)methyl]-4-(oxan-4-ylamino)pyridin-2-one
SMILES[H]/N=C/c1c(NC2CCOCC2)cc(C)n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C20H25N3O2/c1-14-3-5-16(6-4-14)13-23-15(2)11-19(18(12-21)20(23)24)22-17-7-9-25-10-8-17/h3-6,11-12,17,21-22H,7-10,13H2,1-2H3/b21-12+
InChIKeyDOECJWYQEVOGRB-CIAFOILYSA-N
XLogP3.10
TPSA67.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methanimidoyl-3-methyl-6-(oxan-4-ylamino)-2-[(4-pyridin-2-ylphenyl)methyl]pyrimidin-4-one
CID 137298294
5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(oxan-4-ylamino)benzamide
CID 130460089
methyl 2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-(oxan-4-ylamino)benzoate
CID 70872605
2-(4-methylphenyl)-N-(oxan-4-yl)acetamide
CID 110726863
3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 130460056
N-cyclopentyl-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]aniline
CID 142367265
4-methyl-2-(oxan-4-ylamino)benzonitrile
CID 62309333
3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide
CID 130460281
N-(2-methyl-5-methylsulfonylphenyl)oxan-4-amine
CID 43685079
5-methyl-2-(oxan-4-ylamino)benzenecarbothioamide
CID 107928578
1-[(3-methylphenyl)methyl]-N-(oxan-4-yl)benzimidazol-2-amine
CID 158694216
5-[(4-methoxyphenyl)methyl]-6-methyl-1-(oxetan-3-yl)pyrazolo[4,5-c]pyridin-4-one
CID 131984798

Frequently Asked Questions

What is the IUPAC name of 3-methanimidoyl-6-methyl-1-[(4-methylphenyl)methyl]-4-(oxan-4-ylamino)pyridin-2-one?
The IUPAC name of 3-methanimidoyl-6-methyl-1-[(4-methylphenyl)methyl]-4-(oxan-4-ylamino)pyridin-2-one (CID 155014628) is 3-methanimidoyl-6-methyl-1-[(4-methylphenyl)methyl]-4-(oxan-4-ylamino)pyridin-2-one.
What is the SMILES notation for 3-methanimidoyl-6-methyl-1-[(4-methylphenyl)methyl]-4-(oxan-4-ylamino)pyridin-2-one?
The canonical SMILES for 3-methanimidoyl-6-methyl-1-[(4-methylphenyl)methyl]-4-(oxan-4-ylamino)pyridin-2-one is [H]/N=C/c1c(NC2CCOCC2)cc(C)n(Cc2ccc(C)cc2)c1=O.
What is the InChIKey of 3-methanimidoyl-6-methyl-1-[(4-methylphenyl)methyl]-4-(oxan-4-ylamino)pyridin-2-one?
The InChIKey is DOECJWYQEVOGRB-CIAFOILYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-14-3-5-16(6-4-14)13-23-15(2)11-19(18(12-21)20(23)24)22-17-7-9-25-10-8-17/h3-6,11-12,17,21-22H,7-10,13H2,1-2H3/b21-12+.
What are the key properties of 3-methanimidoyl-6-methyl-1-[(4-methylphenyl)methyl]-4-(oxan-4-ylamino)pyridin-2-one?
3-methanimidoyl-6-methyl-1-[(4-methylphenyl)methyl]-4-(oxan-4-ylamino)pyridin-2-one has a molecular weight of 339.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanimidoyl-6-methyl-1-[(4-methylphenyl)methyl]-4-(oxan-4-ylamino)pyridin-2-one is sourced from PubChem (CID 155014628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).