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

C21H25N3O3 — CID 3737629

IUPAC2-(azepan-1-yl)-N-[(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxoacetamide
SMILESCCOc1ccc2ccccc2c1C=NNC(=O)C(=O)N1CCCCCC1
InChIInChI=1S/C21H25N3O3/c1-2-27-19-12-11-16-9-5-6-10-17(16)18(19)15-22-23-20(25)21(26)24-13-7-3-4-8-14-24/h5-6,9-12,15H,2-4,7-8,13-14H2,1H3,(H,23,25)
InChIKeyGOOMVVBFUMCLBQ-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.09
Rot. Bonds4

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

2-(azepan-1-yl)-N-[(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxoacetamide (PubChem CID 3737629) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxoacetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxoacetamide
PubChem CID3737629
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-(azepan-1-yl)-N-[(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxoacetamide
SMILESCCOc1ccc2ccccc2c1C=NNC(=O)C(=O)N1CCCCCC1
InChIInChI=1S/C21H25N3O3/c1-2-27-19-12-11-16-9-5-6-10-17(16)18(19)15-22-23-20(25)21(26)24-13-7-3-4-8-14-24/h5-6,9-12,15H,2-4,7-8,13-14H2,1H3,(H,23,25)
InChIKeyGOOMVVBFUMCLBQ-UHFFFAOYSA-N
XLogP3.09
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 2218036
N'-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 8932141
N'-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-N-(2-methylpropyl)oxamide
CID 8932118
N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-oxo-2-piperidin-1-ylacetamide
CID 3099208
N'-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-N-(2-fluorophenyl)oxamide
CID 8932160
N'-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 8932181
N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-(2-methyl-1,3-dioxan-2-yl)acetamide
CID 5436158
N-(3,4-dimethylphenyl)-N'-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]oxamide
CID 8932085
N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 5334451
1-[(2-ethoxynaphthalen-1-yl)methylideneamino]-3-(2-methylphenyl)urea
CID 926829
(2S)-N-[(2-ethoxynaphthalen-1-yl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 871144
N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 19208863

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxoacetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxoacetamide (CID 3737629) is 2-(azepan-1-yl)-N-[(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxoacetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxoacetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxoacetamide is CCOc1ccc2ccccc2c1C=NNC(=O)C(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxoacetamide?
The InChIKey is GOOMVVBFUMCLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-2-27-19-12-11-16-9-5-6-10-17(16)18(19)15-22-23-20(25)21(26)24-13-7-3-4-8-14-24/h5-6,9-12,15H,2-4,7-8,13-14H2,1H3,(H,23,25).
What are the key properties of 2-(azepan-1-yl)-N-[(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxoacetamide?
2-(azepan-1-yl)-N-[(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxoacetamide has a molecular weight of 367.45 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[(2-ethoxynaphthalen-1-yl)methylideneamino]-2-oxoacetamide is sourced from PubChem (CID 3737629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).