N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-(4-methylphenyl)benzamide

C17H15N3O2 — CID 163914456

IUPACN-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-(4-methylphenyl)benzamide
SMILES[C-]#[N+]c1ccc(O)c(C(=O)/N=C(\C)N)c1-c1ccc(C)cc1
InChIInChI=1S/C17H15N3O2/c1-10-4-6-12(7-5-10)15-13(19-3)8-9-14(21)16(15)17(22)20-11(2)18/h4-9,21H,1-2H3,(H2,18,20,22)
InChIKeyUICAVZSZUDKKGB-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.44
Rot. Bonds2

About N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-(4-methylphenyl)benzamide

N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-(4-methylphenyl)benzamide (PubChem CID 163914456) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-(4-methylphenyl)benzamide.

Molecular Properties

Compound NameN-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-(4-methylphenyl)benzamide
PubChem CID163914456
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC NameN-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-(4-methylphenyl)benzamide
SMILES[C-]#[N+]c1ccc(O)c(C(=O)/N=C(\C)N)c1-c1ccc(C)cc1
InChIInChI=1S/C17H15N3O2/c1-10-4-6-12(7-5-10)15-13(19-3)8-9-14(21)16(15)17(22)20-11(2)18/h4-9,21H,1-2H3,(H2,18,20,22)
InChIKeyUICAVZSZUDKKGB-UHFFFAOYSA-N
XLogP3.44
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-(4-methylphenyl)benzamide?
The IUPAC name of N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-(4-methylphenyl)benzamide (CID 163914456) is N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-(4-methylphenyl)benzamide.
What is the SMILES notation for N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-(4-methylphenyl)benzamide?
The canonical SMILES for N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-(4-methylphenyl)benzamide is [C-]#[N+]c1ccc(O)c(C(=O)/N=C(\C)N)c1-c1ccc(C)cc1.
What is the InChIKey of N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-(4-methylphenyl)benzamide?
The InChIKey is UICAVZSZUDKKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-10-4-6-12(7-5-10)15-13(19-3)8-9-14(21)16(15)17(22)20-11(2)18/h4-9,21H,1-2H3,(H2,18,20,22).
What are the key properties of N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-(4-methylphenyl)benzamide?
N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-(4-methylphenyl)benzamide has a molecular weight of 293.33 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethylidene)-6-hydroxy-3-isocyano-2-(4-methylphenyl)benzamide is sourced from PubChem (CID 163914456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).