2-(azepan-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide

C16H21N3O4 — CID 135457602

IUPAC2-(azepan-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide
SMILESCOc1cc(/C=N/NC(=O)C(=O)N2CCCCCC2)ccc1O
InChIInChI=1S/C16H21N3O4/c1-23-14-10-12(6-7-13(14)20)11-17-18-15(21)16(22)19-8-4-2-3-5-9-19/h6-7,10-11,20H,2-5,8-9H2,1H3,(H,18,21)/b17-11+
InChIKeyISFWKVHPZASYOT-GZTJUZNOSA-N
MW319.36 g/mol
LogP1.25
Rot. Bonds3

About 2-(azepan-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide

2-(azepan-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide (PubChem CID 135457602) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide
PubChem CID135457602
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name2-(azepan-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide
SMILESCOc1cc(/C=N/NC(=O)C(=O)N2CCCCCC2)ccc1O
InChIInChI=1S/C16H21N3O4/c1-23-14-10-12(6-7-13(14)20)11-17-18-15(21)16(22)19-8-4-2-3-5-9-19/h6-7,10-11,20H,2-5,8-9H2,1H3,(H,18,21)/b17-11+
InChIKeyISFWKVHPZASYOT-GZTJUZNOSA-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_B(215)', '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

Azepan-1-yl-oxo-acetic acid (4-methoxy-benzylidene)-hydrazide
CID 9593486
N'-(3,4-diethoxybenzylidene)-2-(1-piperidinyl)acetohydrazide
CID 6871734
N-Cyclohexyl-2-(4-hydroxy-3-methoxy-benzylidene-hydrazinocarbonyl)-acetamide
CID 135411910
2-(azepan-1-yl)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylidene]-2-oxoacetohydrazide
CID 135457608
Piperidin-1-yl-acetic acid (3-ethoxy-4-hydroxy-benzylidene)-hydrazide
CID 135537550
N-[1-(2-Hydroxy-3-methoxy-phenyl)-meth-(E)-ylidene-hydrazinocarbonylmethyl]-3-phenyl-propionamide
CID 135549589
Oxo-pyrrolidin-1-yl-acetic acid (2,3-dimethoxy-benzylidene)-hydrazide
CID 9591529
Oxo-pyrrolidin-1-yl-acetic acid (3,4-dimethoxy-benzylidene)-hydrazide
CID 9591530
N-[(1Z)-2-(4-hydroxy-3-methoxyphenyl)-1-azavinyl]-N'-(2-phenylethyl)propane-1, 3-diamide
CID 135411907
N-[(1Z)-2-(3-ethoxy-4-hydroxyphenyl)-1-azavinyl]-N'-(2-phenylethyl)propane-1,3-diamide
CID 135411908
N'-(4-hydroxy-3-methoxybenzylidene)-3-(1-piperidinyl)propanohydrazide
CID 135433303
N'-(2-hydroxy-3-methoxybenzylidene)-2-oxo-2-(1-pyrrolidinyl)acetohydrazide
CID 135446554

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide (CID 135457602) is 2-(azepan-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide is COc1cc(/C=N/NC(=O)C(=O)N2CCCCCC2)ccc1O.
What is the InChIKey of 2-(azepan-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide?
The InChIKey is ISFWKVHPZASYOT-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-23-14-10-12(6-7-13(14)20)11-17-18-15(21)16(22)19-8-4-2-3-5-9-19/h6-7,10-11,20H,2-5,8-9H2,1H3,(H,18,21)/b17-11+.
What are the key properties of 2-(azepan-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide?
2-(azepan-1-yl)-N-[(E)-(4-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-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide is sourced from PubChem (CID 135457602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).