3-cyano-4-hydroxy-N-[(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide

C20H15N3O3 — CID 11782911

IUPAC3-cyano-4-hydroxy-N-[(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide
SMILESN#Cc1cc(C(=O)N/N=C/c2ccc(CO)c3ccccc23)ccc1O
InChIInChI=1S/C20H15N3O3/c21-10-16-9-13(7-8-19(16)25)20(26)23-22-11-14-5-6-15(12-24)18-4-2-1-3-17(14)18/h1-9,11,24-25H,12H2,(H,23,26)/b22-11+
InChIKeyBUYVLDHDDYAAED-SSDVNMTOSA-N
MW345.36 g/mol
LogP2.67
Rot. Bonds4

About 3-cyano-4-hydroxy-N-[(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide

3-cyano-4-hydroxy-N-[(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide (PubChem CID 11782911) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 3-cyano-4-hydroxy-N-[(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-cyano-4-hydroxy-N-[(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide
PubChem CID11782911
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name3-cyano-4-hydroxy-N-[(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide
SMILESN#Cc1cc(C(=O)N/N=C/c2ccc(CO)c3ccccc23)ccc1O
InChIInChI=1S/C20H15N3O3/c21-10-16-9-13(7-8-19(16)25)20(26)23-22-11-14-5-6-15(12-24)18-4-2-1-3-17(14)18/h1-9,11,24-25H,12H2,(H,23,26)/b22-11+
InChIKeyBUYVLDHDDYAAED-SSDVNMTOSA-N
XLogP2.67
TPSA105.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.67
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-cyano-4-hydroxy-N-[(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide?
The IUPAC name of 3-cyano-4-hydroxy-N-[(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide (CID 11782911) is 3-cyano-4-hydroxy-N-[(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-cyano-4-hydroxy-N-[(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide?
The canonical SMILES for 3-cyano-4-hydroxy-N-[(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide is N#Cc1cc(C(=O)N/N=C/c2ccc(CO)c3ccccc23)ccc1O.
What is the InChIKey of 3-cyano-4-hydroxy-N-[(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide?
The InChIKey is BUYVLDHDDYAAED-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H15N3O3/c21-10-16-9-13(7-8-19(16)25)20(26)23-22-11-14-5-6-15(12-24)18-4-2-1-3-17(14)18/h1-9,11,24-25H,12H2,(H,23,26)/b22-11+.
What are the key properties of 3-cyano-4-hydroxy-N-[(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide?
3-cyano-4-hydroxy-N-[(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide has a molecular weight of 345.36 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-hydroxy-N-[(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 11782911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).