3-hydroxybenzoic acid;N-[(E)-1-(4-methylphenyl)ethylideneamino]pyridine-4-carboxamide

C22H21N3O4 — CID 139196017

IUPAC3-hydroxybenzoic acid;N-[(E)-1-(4-methylphenyl)ethylideneamino]pyridine-4-carboxamide
SMILESC/C(=N\NC(=O)c1ccncc1)c1ccc(C)cc1.O=C(O)c1cccc(O)c1
InChIInChI=1S/C15H15N3O.C7H6O3/c1-11-3-5-13(6-4-11)12(2)17-18-15(19)14-7-9-16-10-8-14;8-6-3-1-2-5(4-6)7(9)10/h3-10H,1-2H3,(H,18,19);1-4,8H,(H,9,10)/b17-12+;
InChIKeyQLQNQMXFVMTFGM-KCUXUEJTSA-N
MW391.43 g/mol
LogP3.63
Rot. Bonds4

About 3-hydroxybenzoic acid;N-[(E)-1-(4-methylphenyl)ethylideneamino]pyridine-4-carboxamide

3-hydroxybenzoic acid;N-[(E)-1-(4-methylphenyl)ethylideneamino]pyridine-4-carboxamide (PubChem CID 139196017) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-hydroxybenzoic acid;N-[(E)-1-(4-methylphenyl)ethylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-hydroxybenzoic acid;N-[(E)-1-(4-methylphenyl)ethylideneamino]pyridine-4-carboxamide
PubChem CID139196017
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name3-hydroxybenzoic acid;N-[(E)-1-(4-methylphenyl)ethylideneamino]pyridine-4-carboxamide
SMILESC/C(=N\NC(=O)c1ccncc1)c1ccc(C)cc1.O=C(O)c1cccc(O)c1
InChIInChI=1S/C15H15N3O.C7H6O3/c1-11-3-5-13(6-4-11)12(2)17-18-15(19)14-7-9-16-10-8-14;8-6-3-1-2-5(4-6)7(9)10/h3-10H,1-2H3,(H,18,19);1-4,8H,(H,9,10)/b17-12+;
InChIKeyQLQNQMXFVMTFGM-KCUXUEJTSA-N
XLogP3.63
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.63
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxybenzoic acid;N-[(E)-1-(4-methylphenyl)ethylideneamino]pyridine-4-carboxamide?
The IUPAC name of 3-hydroxybenzoic acid;N-[(E)-1-(4-methylphenyl)ethylideneamino]pyridine-4-carboxamide (CID 139196017) is 3-hydroxybenzoic acid;N-[(E)-1-(4-methylphenyl)ethylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for 3-hydroxybenzoic acid;N-[(E)-1-(4-methylphenyl)ethylideneamino]pyridine-4-carboxamide?
The canonical SMILES for 3-hydroxybenzoic acid;N-[(E)-1-(4-methylphenyl)ethylideneamino]pyridine-4-carboxamide is C/C(=N\NC(=O)c1ccncc1)c1ccc(C)cc1.O=C(O)c1cccc(O)c1.
What is the InChIKey of 3-hydroxybenzoic acid;N-[(E)-1-(4-methylphenyl)ethylideneamino]pyridine-4-carboxamide?
The InChIKey is QLQNQMXFVMTFGM-KCUXUEJTSA-N. The full InChI is InChI=1S/C15H15N3O.C7H6O3/c1-11-3-5-13(6-4-11)12(2)17-18-15(19)14-7-9-16-10-8-14;8-6-3-1-2-5(4-6)7(9)10/h3-10H,1-2H3,(H,18,19);1-4,8H,(H,9,10)/b17-12+;.
What are the key properties of 3-hydroxybenzoic acid;N-[(E)-1-(4-methylphenyl)ethylideneamino]pyridine-4-carboxamide?
3-hydroxybenzoic acid;N-[(E)-1-(4-methylphenyl)ethylideneamino]pyridine-4-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybenzoic acid;N-[(E)-1-(4-methylphenyl)ethylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 139196017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).