2-(azepan-1-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide

C16H21N3O4 — CID 136764626

IUPAC2-(azepan-1-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide
SMILESCOc1cccc(/C=N\NC(=O)C(=O)N2CCCCCC2)c1O
InChIInChI=1S/C16H21N3O4/c1-23-13-8-6-7-12(14(13)20)11-17-18-15(21)16(22)19-9-4-2-3-5-10-19/h6-8,11,20H,2-5,9-10H2,1H3,(H,18,21)/b17-11-
InChIKeyJMQMWJSDBBENKB-BOPFTXTBSA-N
MW319.36 g/mol
LogP1.25
Rot. Bonds3

About 2-(azepan-1-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide

2-(azepan-1-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide (PubChem CID 136764626) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide
PubChem CID136764626
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name2-(azepan-1-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide
SMILESCOc1cccc(/C=N\NC(=O)C(=O)N2CCCCCC2)c1O
InChIInChI=1S/C16H21N3O4/c1-23-13-8-6-7-12(14(13)20)11-17-18-15(21)16(22)19-9-4-2-3-5-10-19/h6-8,11,20H,2-5,9-10H2,1H3,(H,18,21)/b17-11-
InChIKeyJMQMWJSDBBENKB-BOPFTXTBSA-N
XLogP1.25
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclohexanecarboxamide
CID 135532188
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclobutanecarboxamide
CID 923591
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136766974
[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135666337
N-[(2,3-dichlorophenyl)methylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 2263908
1-cyclohexyl-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135676379
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-2-oxo-2-piperidin-1-ylacetamide
CID 94833488
2-hydroxy-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 136706071
N-(2-chlorophenyl)-N'-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 136739203
N-[(4-methoxyphenyl)methylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 3102338
N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)oxamide
CID 5146554
N'-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-methoxyphenyl)oxamide
CID 136704523

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide (CID 136764626) is 2-(azepan-1-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide is COc1cccc(/C=N\NC(=O)C(=O)N2CCCCCC2)c1O.
What is the InChIKey of 2-(azepan-1-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide?
The InChIKey is JMQMWJSDBBENKB-BOPFTXTBSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-23-13-8-6-7-12(14(13)20)11-17-18-15(21)16(22)19-9-4-2-3-5-10-19/h6-8,11,20H,2-5,9-10H2,1H3,(H,18,21)/b17-11-.
What are the key properties of 2-(azepan-1-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide?
2-(azepan-1-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide has a molecular weight of 319.36 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide is sourced from PubChem (CID 136764626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).