4-amino-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide;hydrate

C15H17N3O4 — CID 139084206

IUPAC4-amino-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide;hydrate
SMILESCOc1ccc(O)c(/C=N/NC(=O)c2ccc(N)cc2)c1.O
InChIInChI=1S/C15H15N3O3.H2O/c1-21-13-6-7-14(19)11(8-13)9-17-18-15(20)10-2-4-12(16)5-3-10;/h2-9,19H,16H2,1H3,(H,18,20);1H2/b17-9+;
InChIKeyLGJAMUWVDUQYIF-WWIHJBQESA-N
MW303.32 g/mol
LogP0.92
Rot. Bonds4

About 4-amino-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide;hydrate

4-amino-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide;hydrate (PubChem CID 139084206) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-amino-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide;hydrate.

Molecular Properties

Compound Name4-amino-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide;hydrate
PubChem CID139084206
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name4-amino-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide;hydrate
SMILESCOc1ccc(O)c(/C=N/NC(=O)c2ccc(N)cc2)c1.O
InChIInChI=1S/C15H15N3O3.H2O/c1-21-13-6-7-14(19)11(8-13)9-17-18-15(20)10-2-4-12(16)5-3-10;/h2-9,19H,16H2,1H3,(H,18,20);1H2/b17-9+;
InChIKeyLGJAMUWVDUQYIF-WWIHJBQESA-N
XLogP0.92
TPSA128.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;hydrate
CID 139085490
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-[2-[(2E)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzamide
CID 135867567
4-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135576312
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3,4-dihydroxybenzamide;hydrate
CID 139077599
N-[(2-hydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 584655
N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 136766907
4-bromo-N-[(2-bromo-5-methoxyphenyl)methylideneamino]benzamide
CID 1245899
N-[(2-bromo-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 1369435
5-fluoro-2-hydroxy-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135959958
4-(benzenesulfonamido)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135606019
N-[(2,5-dimethoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 4193667
4-tert-butyl-N-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 135613078

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide;hydrate?
The IUPAC name of 4-amino-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide;hydrate (CID 139084206) is 4-amino-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide;hydrate.
What is the SMILES notation for 4-amino-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide;hydrate?
The canonical SMILES for 4-amino-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide;hydrate is COc1ccc(O)c(/C=N/NC(=O)c2ccc(N)cc2)c1.O.
What is the InChIKey of 4-amino-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide;hydrate?
The InChIKey is LGJAMUWVDUQYIF-WWIHJBQESA-N. The full InChI is InChI=1S/C15H15N3O3.H2O/c1-21-13-6-7-14(19)11(8-13)9-17-18-15(20)10-2-4-12(16)5-3-10;/h2-9,19H,16H2,1H3,(H,18,20);1H2/b17-9+;.
What are the key properties of 4-amino-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide;hydrate?
4-amino-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide;hydrate has a molecular weight of 303.32 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide;hydrate is sourced from PubChem (CID 139084206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).