1-(azepan-1-yl)-2-[(E)-benzylideneamino]oxyethanone

C15H20N2O2 — CID 56692418

IUPAC1-(azepan-1-yl)-2-[(E)-benzylideneamino]oxyethanone
SMILESO=C(CO/N=C/c1ccccc1)N1CCCCCC1
InChIInChI=1S/C15H20N2O2/c18-15(17-10-6-1-2-7-11-17)13-19-16-12-14-8-4-3-5-9-14/h3-5,8-9,12H,1-2,6-7,10-11,13H2/b16-12+
InChIKeyRPIDOIMMKXLKBE-FOWTUZBSSA-N
MW260.34 g/mol
LogP2.44
Rot. Bonds4

About 1-(azepan-1-yl)-2-[(E)-benzylideneamino]oxyethanone

1-(azepan-1-yl)-2-[(E)-benzylideneamino]oxyethanone (PubChem CID 56692418) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(E)-benzylideneamino]oxyethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(E)-benzylideneamino]oxyethanone
PubChem CID56692418
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1-(azepan-1-yl)-2-[(E)-benzylideneamino]oxyethanone
SMILESO=C(CO/N=C/c1ccccc1)N1CCCCCC1
InChIInChI=1S/C15H20N2O2/c18-15(17-10-6-1-2-7-11-17)13-19-16-12-14-8-4-3-5-9-14/h3-5,8-9,12H,1-2,6-7,10-11,13H2/b16-12+
InChIKeyRPIDOIMMKXLKBE-FOWTUZBSSA-N
XLogP2.44
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylideneamino]oxyethanone
CID 2848645
1-(azepan-1-yl)-2-[(2-propan-2-yloxyphenyl)methylideneamino]oxyethanone
CID 78767129
2-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxy-1-piperidin-1-ylethanone
CID 7669475
1-(azepan-1-yl)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyethanone
CID 7702672
1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
2-[(2-methylphenyl)methylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 4830072
2-[(Z)-(4-methoxyphenyl)methylideneamino]oxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9334137
1-(azepan-1-yl)-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxyethanone
CID 7550312
piperidine-1-carboxylic acid;styrene
CID 174300067
4-(2-oxo-2-piperidin-1-ylethoxy)imino-N-phenylpiperidine-1-carboxamide
CID 24623645
(2Z)-2-[2-(azepan-1-yl)-2-oxoethoxy]imino-N-(3-nitrophenyl)acetamide
CID 7666200

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(E)-benzylideneamino]oxyethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(E)-benzylideneamino]oxyethanone (CID 56692418) is 1-(azepan-1-yl)-2-[(E)-benzylideneamino]oxyethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(E)-benzylideneamino]oxyethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(E)-benzylideneamino]oxyethanone is O=C(CO/N=C/c1ccccc1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(E)-benzylideneamino]oxyethanone?
The InChIKey is RPIDOIMMKXLKBE-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H20N2O2/c18-15(17-10-6-1-2-7-11-17)13-19-16-12-14-8-4-3-5-9-14/h3-5,8-9,12H,1-2,6-7,10-11,13H2/b16-12+.
What are the key properties of 1-(azepan-1-yl)-2-[(E)-benzylideneamino]oxyethanone?
1-(azepan-1-yl)-2-[(E)-benzylideneamino]oxyethanone has a molecular weight of 260.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(E)-benzylideneamino]oxyethanone is sourced from PubChem (CID 56692418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).