[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate

C20H21ClN2O5 — CID 8926175

IUPAC[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
SMILESCOc1ccc(/C=N\OCC(=O)OCC(=O)N[C@@H](C)c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H21ClN2O5/c1-14(16-4-3-5-17(21)10-16)23-19(24)12-27-20(25)13-28-22-11-15-6-8-18(26-2)9-7-15/h3-11,14H,12-13H2,1-2H3,(H,23,24)/b22-11-/t14-/m0/s1
InChIKeyHVBVPWGBXUOFGC-YTWQSXOVSA-N
MW404.85 g/mol
LogP3.12
Rot. Bonds9

About [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate (PubChem CID 8926175) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate.

Molecular Properties

Compound Name[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
PubChem CID8926175
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
SMILESCOc1ccc(/C=N\OCC(=O)OCC(=O)N[C@@H](C)c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H21ClN2O5/c1-14(16-4-3-5-17(21)10-16)23-19(24)12-27-20(25)13-28-22-11-15-6-8-18(26-2)9-7-15/h3-11,14H,12-13H2,1-2H3,(H,23,24)/b22-11-/t14-/m0/s1
InChIKeyHVBVPWGBXUOFGC-YTWQSXOVSA-N
XLogP3.12
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926176
2-[(E)-benzylideneamino]oxy-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 24606303
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840313
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926147
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529508
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 8912381
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-methoxyphenyl)methylideneamino]oxyacetate
CID 2384762
(2,6-dichlorophenyl)methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926002
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579291
1-(3-chlorophenyl)-3-[[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]amino]thiourea
CID 9480036
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663590
N-[1-(3-chlorophenyl)ethyl]-4-[(E)-methoxyiminomethyl]benzamide
CID 78773456

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The IUPAC name of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate (CID 8926175) is [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate.
What is the SMILES notation for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The canonical SMILES for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate is COc1ccc(/C=N\OCC(=O)OCC(=O)N[C@@H](C)c2cccc(Cl)c2)cc1.
What is the InChIKey of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The InChIKey is HVBVPWGBXUOFGC-YTWQSXOVSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-14(16-4-3-5-17(21)10-16)23-19(24)12-27-20(25)13-28-22-11-15-6-8-18(26-2)9-7-15/h3-11,14H,12-13H2,1-2H3,(H,23,24)/b22-11-/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate has a molecular weight of 404.85 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate is sourced from PubChem (CID 8926175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).