3,4,5-trihydroxy-N-(1-pyridin-4-ylethylideneamino)benzamide

C14H13N3O4 — CID 903912

IUPAC3,4,5-trihydroxy-N-(1-pyridin-4-ylethylideneamino)benzamide
SMILESCC(=NNC(=O)c1cc(O)c(O)c(O)c1)c1ccncc1
InChIInChI=1S/C14H13N3O4/c1-8(9-2-4-15-5-3-9)16-17-14(21)10-6-11(18)13(20)12(19)7-10/h2-7,18-20H,1H3,(H,17,21)
InChIKeyAGZHUUOPADCILW-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.35
Rot. Bonds3

About 3,4,5-trihydroxy-N-(1-pyridin-4-ylethylideneamino)benzamide

3,4,5-trihydroxy-N-(1-pyridin-4-ylethylideneamino)benzamide (PubChem CID 903912) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3,4,5-trihydroxy-N-(1-pyridin-4-ylethylideneamino)benzamide.

Molecular Properties

Compound Name3,4,5-trihydroxy-N-(1-pyridin-4-ylethylideneamino)benzamide
PubChem CID903912
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name3,4,5-trihydroxy-N-(1-pyridin-4-ylethylideneamino)benzamide
SMILESCC(=NNC(=O)c1cc(O)c(O)c(O)c1)c1ccncc1
InChIInChI=1S/C14H13N3O4/c1-8(9-2-4-15-5-3-9)16-17-14(21)10-6-11(18)13(20)12(19)7-10/h2-7,18-20H,1H3,(H,17,21)
InChIKeyAGZHUUOPADCILW-UHFFFAOYSA-N
XLogP1.35
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(E)-1-pyridin-4-ylethylideneamino]pyridine-4-carboxamide
CID 5402716
3,4,5-trihydroxy-N-[1-(4-methylphenyl)ethylideneamino]benzamide
CID 5009394
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-3,4,5-trihydroxybenzamide
CID 6089848
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]pyridine-4-carboxamide
CID 5394794
3,4,5-trihydroxy-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide
CID 6029877
N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-3,4,5-trihydroxybenzamide
CID 3465432
N-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]pyridine-4-carboxamide
CID 135614486
(1-pyridin-4-ylethylideneamino)urea
CID 2755736
N-[4-[C-methyl-N-[(3,4,5-trihydroxybenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide
CID 3654494
N-(1-pyridin-4-ylethylideneamino)-4-pyrrol-1-ylbenzamide
CID 3606783
N-[(Z)-1-(3-chlorophenyl)ethylideneamino]pyridine-4-carboxamide
CID 5480352
N-[(Z)-1-pyridin-4-ylethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5408947

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-N-(1-pyridin-4-ylethylideneamino)benzamide?
The IUPAC name of 3,4,5-trihydroxy-N-(1-pyridin-4-ylethylideneamino)benzamide (CID 903912) is 3,4,5-trihydroxy-N-(1-pyridin-4-ylethylideneamino)benzamide.
What is the SMILES notation for 3,4,5-trihydroxy-N-(1-pyridin-4-ylethylideneamino)benzamide?
The canonical SMILES for 3,4,5-trihydroxy-N-(1-pyridin-4-ylethylideneamino)benzamide is CC(=NNC(=O)c1cc(O)c(O)c(O)c1)c1ccncc1.
What is the InChIKey of 3,4,5-trihydroxy-N-(1-pyridin-4-ylethylideneamino)benzamide?
The InChIKey is AGZHUUOPADCILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-8(9-2-4-15-5-3-9)16-17-14(21)10-6-11(18)13(20)12(19)7-10/h2-7,18-20H,1H3,(H,17,21).
What are the key properties of 3,4,5-trihydroxy-N-(1-pyridin-4-ylethylideneamino)benzamide?
3,4,5-trihydroxy-N-(1-pyridin-4-ylethylideneamino)benzamide has a molecular weight of 287.28 g/mol, XLogP of 1.35, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-N-(1-pyridin-4-ylethylideneamino)benzamide is sourced from PubChem (CID 903912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).