1-benzyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride

C20H18ClN3O2 — CID 136632835

IUPAC1-benzyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride
SMILESO=C(N/N=C/c1ccc(O)cc1)c1ccc[n+](Cc2ccccc2)c1.[Cl-]
InChIInChI=1S/C20H17N3O2.ClH/c24-19-10-8-16(9-11-19)13-21-22-20(25)18-7-4-12-23(15-18)14-17-5-2-1-3-6-17;/h1-13,15H,14H2,(H-,21,22,24,25);1H
InChIKeyWYQBGWDRFACADX-UHFFFAOYSA-N
MW367.84 g/mol
LogP-0.50
Rot. Bonds5

About 1-benzyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride

1-benzyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride (PubChem CID 136632835) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is 1-benzyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride.

Molecular Properties

Compound Name1-benzyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride
PubChem CID136632835
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Name1-benzyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride
SMILESO=C(N/N=C/c1ccc(O)cc1)c1ccc[n+](Cc2ccccc2)c1.[Cl-]
InChIInChI=1S/C20H17N3O2.ClH/c24-19-10-8-16(9-11-19)13-21-22-20(25)18-7-4-12-23(15-18)14-17-5-2-1-3-6-17;/h1-13,15H,14H2,(H-,21,22,24,25);1H
InChIKeyWYQBGWDRFACADX-UHFFFAOYSA-N
XLogP-0.50
TPSA65.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-benzyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-N-[(4-bromophenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride
CID 2848962
1-benzyl-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-4-carboxamide
CID 136661281
1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyridin-1-ium-4-carboxamide
CID 5334022
1-benzyl-N-[(4-phenylmethoxyphenyl)methylideneamino]pyridin-1-ium-4-carboxamide
CID 1361011
1-(2-hydroxyethyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride
CID 126460344
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-phenylbenzamide
CID 136661498
N,N-dimethylformamide;N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 139068504
N-[(E)-(4-ethylphenyl)methylideneamino]-4-hydroxybenzamide
CID 6906079
N-[(4-hydroxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 4937790
N-[(E)-[4-[benzyl(methyl)amino]phenyl]methylideneamino]-4-hydroxybenzamide
CID 170647573
4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide;methanol
CID 139076899
N-[(4-fluorophenyl)methylideneamino]benzamide
CID 724426

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride?
The IUPAC name of 1-benzyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride (CID 136632835) is 1-benzyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride.
What is the SMILES notation for 1-benzyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride?
The canonical SMILES for 1-benzyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride is O=C(N/N=C/c1ccc(O)cc1)c1ccc[n+](Cc2ccccc2)c1.[Cl-].
What is the InChIKey of 1-benzyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride?
The InChIKey is WYQBGWDRFACADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2.ClH/c24-19-10-8-16(9-11-19)13-21-22-20(25)18-7-4-12-23(15-18)14-17-5-2-1-3-6-17;/h1-13,15H,14H2,(H-,21,22,24,25);1H.
What are the key properties of 1-benzyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride?
1-benzyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride has a molecular weight of 367.84 g/mol, XLogP of -0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride is sourced from PubChem (CID 136632835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).