3,4,5-trihydroxy-N-[1-(4-methylphenyl)ethylideneamino]benzamide

C16H16N2O4 — CID 5009394

IUPAC3,4,5-trihydroxy-N-[1-(4-methylphenyl)ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1cc(O)c(O)c(O)c1)c1ccc(C)cc1
InChIInChI=1S/C16H16N2O4/c1-9-3-5-11(6-4-9)10(2)17-18-16(22)12-7-13(19)15(21)14(20)8-12/h3-8,19-21H,1-2H3,(H,18,22)
InChIKeyDZAUODMQIKNTPT-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.27
Rot. Bonds3

About 3,4,5-trihydroxy-N-[1-(4-methylphenyl)ethylideneamino]benzamide

3,4,5-trihydroxy-N-[1-(4-methylphenyl)ethylideneamino]benzamide (PubChem CID 5009394) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3,4,5-trihydroxy-N-[1-(4-methylphenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name3,4,5-trihydroxy-N-[1-(4-methylphenyl)ethylideneamino]benzamide
PubChem CID5009394
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name3,4,5-trihydroxy-N-[1-(4-methylphenyl)ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1cc(O)c(O)c(O)c1)c1ccc(C)cc1
InChIInChI=1S/C16H16N2O4/c1-9-3-5-11(6-4-9)10(2)17-18-16(22)12-7-13(19)15(21)14(20)8-12/h3-8,19-21H,1-2H3,(H,18,22)
InChIKeyDZAUODMQIKNTPT-UHFFFAOYSA-N
XLogP2.27
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-3,4,5-trihydroxybenzamide
CID 6089848
3,5-dihydroxy-N-[(Z)-1-(4-methylphenyl)ethylideneamino]benzamide
CID 5406605
3,4,5-trihydroxy-N-(1-pyridin-4-ylethylideneamino)benzamide
CID 903912
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-4-methylbenzamide
CID 136661545
N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-3,4,5-trihydroxybenzamide
CID 3465432
N-[(Z)-1-(4-aminophenyl)ethylideneamino]-4-methylbenzamide
CID 6041987
N,N'-bis[1-(4-methylphenyl)ethylideneamino]oxamide
CID 2831844
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-methylbenzamide
CID 135685410
N-[4-[C-methyl-N-[(3,4,5-trihydroxybenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide
CID 3654494
6-methyl-N-[(E)-1-(4-methylphenyl)ethylideneamino]pyridine-3-carboxamide
CID 45100248
3,4,5-trihydroxy-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide
CID 6029877
1-N,4-N-bis[(E)-1-(4-chlorophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 5338733

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-N-[1-(4-methylphenyl)ethylideneamino]benzamide?
The IUPAC name of 3,4,5-trihydroxy-N-[1-(4-methylphenyl)ethylideneamino]benzamide (CID 5009394) is 3,4,5-trihydroxy-N-[1-(4-methylphenyl)ethylideneamino]benzamide.
What is the SMILES notation for 3,4,5-trihydroxy-N-[1-(4-methylphenyl)ethylideneamino]benzamide?
The canonical SMILES for 3,4,5-trihydroxy-N-[1-(4-methylphenyl)ethylideneamino]benzamide is CC(=NNC(=O)c1cc(O)c(O)c(O)c1)c1ccc(C)cc1.
What is the InChIKey of 3,4,5-trihydroxy-N-[1-(4-methylphenyl)ethylideneamino]benzamide?
The InChIKey is DZAUODMQIKNTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-9-3-5-11(6-4-9)10(2)17-18-16(22)12-7-13(19)15(21)14(20)8-12/h3-8,19-21H,1-2H3,(H,18,22).
What are the key properties of 3,4,5-trihydroxy-N-[1-(4-methylphenyl)ethylideneamino]benzamide?
3,4,5-trihydroxy-N-[1-(4-methylphenyl)ethylideneamino]benzamide has a molecular weight of 300.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-N-[1-(4-methylphenyl)ethylideneamino]benzamide is sourced from PubChem (CID 5009394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).