N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3,4-dimethylbenzamide

C17H18N2O4 — CID 135679501

IUPACN-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3,4-dimethylbenzamide
SMILESC/C(=N\NC(=O)c1ccc(C)c(C)c1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C17H18N2O4/c1-9-5-6-13(7-10(9)2)16(21)19-18-12(4)15-14(20)8-11(3)23-17(15)22/h5-8,20H,1-4H3,(H,19,21)/b18-12+
InChIKeyQDWXZGRFWMMVLT-LDADJPATSA-N
MW314.34 g/mol
LogP2.42
Rot. Bonds3

About N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3,4-dimethylbenzamide

N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3,4-dimethylbenzamide (PubChem CID 135679501) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3,4-dimethylbenzamide
PubChem CID135679501
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3,4-dimethylbenzamide
SMILESC/C(=N\NC(=O)c1ccc(C)c(C)c1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C17H18N2O4/c1-9-5-6-13(7-10(9)2)16(21)19-18-12(4)15-14(20)8-11(3)23-17(15)22/h5-8,20H,1-4H3,(H,19,21)/b18-12+
InChIKeyQDWXZGRFWMMVLT-LDADJPATSA-N
XLogP2.42
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.42
H-Bond Donors ≤ 52
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

N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-methylbenzamide
CID 135685410
4-hydroxy-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135458602
4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135607776
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135616092
N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]pyridine-3-carboxamide
CID 136791522
5-chloro-2-hydroxy-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135412408
2-fluoro-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135496457
N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-nitrobenzamide
CID 135400720
N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]cyclopropanecarboxamide
CID 136672399
1-(difluoromethyl)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]pyrazole-3-carboxamide
CID 135636391
2-hydroxy-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2,2-diphenylacetamide
CID 135411294
4-hydroxy-3-[(E)-N-(4-iodoanilino)-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 170996892

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3,4-dimethylbenzamide?
The IUPAC name of N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3,4-dimethylbenzamide (CID 135679501) is N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3,4-dimethylbenzamide?
The canonical SMILES for N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3,4-dimethylbenzamide is C/C(=N\NC(=O)c1ccc(C)c(C)c1)c1c(O)cc(C)oc1=O.
What is the InChIKey of N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3,4-dimethylbenzamide?
The InChIKey is QDWXZGRFWMMVLT-LDADJPATSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-9-5-6-13(7-10(9)2)16(21)19-18-12(4)15-14(20)8-11(3)23-17(15)22/h5-8,20H,1-4H3,(H,19,21)/b18-12+.
What are the key properties of N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3,4-dimethylbenzamide?
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3,4-dimethylbenzamide has a molecular weight of 314.34 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3,4-dimethylbenzamide is sourced from PubChem (CID 135679501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).