1-(azepan-1-yl)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyethanone

C17H23ClN2O4 — CID 7702672

IUPAC1-(azepan-1-yl)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyethanone
SMILESCOc1cc(/C=N\OCC(=O)N2CCCCCC2)cc(Cl)c1OC
InChIInChI=1S/C17H23ClN2O4/c1-22-15-10-13(9-14(18)17(15)23-2)11-19-24-12-16(21)20-7-5-3-4-6-8-20/h9-11H,3-8,12H2,1-2H3/b19-11-
InChIKeyMSEUMSMVFOBQAK-ODLFYWEKSA-N
MW354.83 g/mol
LogP3.11
Rot. Bonds6

About 1-(azepan-1-yl)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyethanone

1-(azepan-1-yl)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyethanone (PubChem CID 7702672) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyethanone
PubChem CID7702672
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name1-(azepan-1-yl)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyethanone
SMILESCOc1cc(/C=N\OCC(=O)N2CCCCCC2)cc(Cl)c1OC
InChIInChI=1S/C17H23ClN2O4/c1-22-15-10-13(9-14(18)17(15)23-2)11-19-24-12-16(21)20-7-5-3-4-6-8-20/h9-11H,3-8,12H2,1-2H3/b19-11-
InChIKeyMSEUMSMVFOBQAK-ODLFYWEKSA-N
XLogP3.11
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 24608098
2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetic acid
CID 77013358
2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(cyclohexylcarbamoyl)acetamide
CID 7702990
2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N,N-di(propan-2-yl)acetamide
CID 7702937
1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylideneamino]oxyethanone
CID 2848645
2-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxy-1-piperidin-1-ylethanone
CID 7669475
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6049346
2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7702948
methyl 4-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
CID 7702814
1-(azepan-1-yl)-2-[(E)-benzylideneamino]oxyethanone
CID 56692418
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 31716768
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492928

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyethanone (CID 7702672) is 1-(azepan-1-yl)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyethanone is COc1cc(/C=N\OCC(=O)N2CCCCCC2)cc(Cl)c1OC.
What is the InChIKey of 1-(azepan-1-yl)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyethanone?
The InChIKey is MSEUMSMVFOBQAK-ODLFYWEKSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-22-15-10-13(9-14(18)17(15)23-2)11-19-24-12-16(21)20-7-5-3-4-6-8-20/h9-11H,3-8,12H2,1-2H3/b19-11-.
What are the key properties of 1-(azepan-1-yl)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyethanone?
1-(azepan-1-yl)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyethanone has a molecular weight of 354.83 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyethanone is sourced from PubChem (CID 7702672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).