2-(azepan-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-oxoacetamide

C15H19N3O3 — CID 135457596

IUPAC2-(azepan-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-oxoacetamide
SMILESO=C(N/N=C/c1ccccc1O)C(=O)N1CCCCCC1
InChIInChI=1S/C15H19N3O3/c19-13-8-4-3-7-12(13)11-16-17-14(20)15(21)18-9-5-1-2-6-10-18/h3-4,7-8,11,19H,1-2,5-6,9-10H2,(H,17,20)/b16-11+
InChIKeyIOQRILSKLGDOTK-LFIBNONCSA-N
MW289.33 g/mol
LogP1.24
Rot. Bonds2

About 2-(azepan-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-oxoacetamide

2-(azepan-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-oxoacetamide (PubChem CID 135457596) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-oxoacetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-oxoacetamide
PubChem CID135457596
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name2-(azepan-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-oxoacetamide
SMILESO=C(N/N=C/c1ccccc1O)C(=O)N1CCCCCC1
InChIInChI=1S/C15H19N3O3/c19-13-8-4-3-7-12(13)11-16-17-14(20)15(21)18-9-5-1-2-6-10-18/h3-4,7-8,11,19H,1-2,5-6,9-10H2,(H,17,20)/b16-11+
InChIKeyIOQRILSKLGDOTK-LFIBNONCSA-N
XLogP1.24
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 2-(azepan-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-oxoacetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-oxoacetamide (CID 135457596) is 2-(azepan-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-oxoacetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-oxoacetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-oxoacetamide is O=C(N/N=C/c1ccccc1O)C(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-oxoacetamide?
The InChIKey is IOQRILSKLGDOTK-LFIBNONCSA-N. The full InChI is InChI=1S/C15H19N3O3/c19-13-8-4-3-7-12(13)11-16-17-14(20)15(21)18-9-5-1-2-6-10-18/h3-4,7-8,11,19H,1-2,5-6,9-10H2,(H,17,20)/b16-11+.
What are the key properties of 2-(azepan-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-oxoacetamide?
2-(azepan-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-oxoacetamide has a molecular weight of 289.33 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-oxoacetamide is sourced from PubChem (CID 135457596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).