3-amino-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide

C18H15N3O3 — CID 135538098

IUPAC3-amino-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide
SMILESNc1cc(C(=O)N/N=C/c2ccc(O)c3ccccc23)ccc1O
InChIInChI=1S/C18H15N3O3/c19-15-9-11(5-8-17(15)23)18(24)21-20-10-12-6-7-16(22)14-4-2-1-3-13(12)14/h1-10,22-23H,19H2,(H,21,24)/b20-10+
InChIKeyPDNCSGRFNIBUMJ-KEBDBYFISA-N
MW321.34 g/mol
LogP2.60
Rot. Bonds3

About 3-amino-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide

3-amino-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide (PubChem CID 135538098) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-amino-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-amino-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide
PubChem CID135538098
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name3-amino-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide
SMILESNc1cc(C(=O)N/N=C/c2ccc(O)c3ccccc23)ccc1O
InChIInChI=1S/C18H15N3O3/c19-15-9-11(5-8-17(15)23)18(24)21-20-10-12-6-7-16(22)14-4-2-1-3-13(12)14/h1-10,22-23H,19H2,(H,21,24)/b20-10+
InChIKeyPDNCSGRFNIBUMJ-KEBDBYFISA-N
XLogP2.60
TPSA107.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide?
The IUPAC name of 3-amino-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide (CID 135538098) is 3-amino-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-amino-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide?
The canonical SMILES for 3-amino-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide is Nc1cc(C(=O)N/N=C/c2ccc(O)c3ccccc23)ccc1O.
What is the InChIKey of 3-amino-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide?
The InChIKey is PDNCSGRFNIBUMJ-KEBDBYFISA-N. The full InChI is InChI=1S/C18H15N3O3/c19-15-9-11(5-8-17(15)23)18(24)21-20-10-12-6-7-16(22)14-4-2-1-3-13(12)14/h1-10,22-23H,19H2,(H,21,24)/b20-10+.
What are the key properties of 3-amino-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide?
3-amino-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide has a molecular weight of 321.34 g/mol, XLogP of 2.60, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide is sourced from PubChem (CID 135538098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).