1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylideneamino]oxyethanone

C16H22N2O3 — CID 2848645

IUPAC1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylideneamino]oxyethanone
SMILESCOc1ccc(C=NOCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H22N2O3/c1-20-15-8-6-14(7-9-15)12-17-21-13-16(19)18-10-4-2-3-5-11-18/h6-9,12H,2-5,10-11,13H2,1H3
InChIKeyUIJQPJLGIUNNPE-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.45
Rot. Bonds5

About 1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylideneamino]oxyethanone

1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylideneamino]oxyethanone (PubChem CID 2848645) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylideneamino]oxyethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylideneamino]oxyethanone
PubChem CID2848645
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylideneamino]oxyethanone
SMILESCOc1ccc(C=NOCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H22N2O3/c1-20-15-8-6-14(7-9-15)12-17-21-13-16(19)18-10-4-2-3-5-11-18/h6-9,12H,2-5,10-11,13H2,1H3
InChIKeyUIJQPJLGIUNNPE-UHFFFAOYSA-N
XLogP2.45
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(E)-benzylideneamino]oxyethanone
CID 56692418
2-[(Z)-(4-methoxyphenyl)methylideneamino]oxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9334137
1-(azepan-1-yl)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyethanone
CID 7702672
2-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxy-1-piperidin-1-ylethanone
CID 7669475
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-thiophen-2-ylmethylideneamino]oxyethanone
CID 51228020
2-[(Z)-(4-methoxyphenyl)methylideneamino]oxy-N',N'-dimethylacetohydrazide
CID 9163888
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
N-[(4-methoxyphenyl)methylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 3102338
(2-oxo-2-piperidin-1-ylethyl) (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516717
1-(azepan-1-yl)-2-[(2-propan-2-yloxyphenyl)methylideneamino]oxyethanone
CID 78767129
1-[2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 155543637
1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 112978566

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylideneamino]oxyethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylideneamino]oxyethanone (CID 2848645) is 1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylideneamino]oxyethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylideneamino]oxyethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylideneamino]oxyethanone is COc1ccc(C=NOCC(=O)N2CCCCCC2)cc1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylideneamino]oxyethanone?
The InChIKey is UIJQPJLGIUNNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-20-15-8-6-14(7-9-15)12-17-21-13-16(19)18-10-4-2-3-5-11-18/h6-9,12H,2-5,10-11,13H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylideneamino]oxyethanone?
1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylideneamino]oxyethanone has a molecular weight of 290.36 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylideneamino]oxyethanone is sourced from PubChem (CID 2848645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).