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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Related Compounds

(E)-2-(4-benzylpiperazin-1-yl)-N'-(2-hydroxybenzylidene)acetohydrazide
CID 135501892
2-[(2-Hydroxyphenyl)methylene]-N-[2-oxo-2-(1-pyrrolidinyl)ethyl]hydrazinecarboxamide
CID 335340
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 135519973
N'-[(1E)-1-(2-hydroxyphenyl)ethylidene]-2-piperidin-1-ylacetohydrazide
CID 135671630
2-(4-benzylpiperidin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135875949
N'-(2-Hydroxybenzylidene)-2-(4-methyl-1-piperazinyl)acetohydrazide
CID 135533972
Azepan-1-yl-oxo-acetic acid (3-hydroxy-benzylidene)-hydrazide
CID 5342042
Phenol, o-(N-(hexahydro-1H-azepin-1-yl)formimidoyl)-
CID 135491025
Orbitazine
CID 135659013
2-{[(Azepan-1-yl)imino]methyl}phenol
CID 96617
N'-[(E)-(2-hydroxy-5-methylphenyl)methylidene]-2-(pyrrolidin-1-yl)acetohydrazide
CID 135607970
(2S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-5-oxopyrrolidine-2-carboxamide
CID 156020019

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).