[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate

C22H23N3O5 — CID 42975643

IUPAC[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
SMILESCOc1ccc(/C=N/OCC(=O)OC(C)C(=O)N(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C22H23N3O5/c1-17(22(27)25(14-6-13-23)19-7-4-3-5-8-19)30-21(26)16-29-24-15-18-9-11-20(28-2)12-10-18/h3-5,7-12,15,17H,6,14,16H2,1-2H3/b24-15+
InChIKeyJVJMWMZYGJMWPV-BUVRLJJBSA-N
MW409.44 g/mol
LogP2.92
Rot. Bonds10

About [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate

[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate (PubChem CID 42975643) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate.

Molecular Properties

Compound Name[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
PubChem CID42975643
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
SMILESCOc1ccc(/C=N/OCC(=O)OC(C)C(=O)N(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C22H23N3O5/c1-17(22(27)25(14-6-13-23)19-7-4-3-5-8-19)30-21(26)16-29-24-15-18-9-11-20(28-2)12-10-18/h3-5,7-12,15,17H,6,14,16H2,1-2H3/b24-15+
InChIKeyJVJMWMZYGJMWPV-BUVRLJJBSA-N
XLogP2.92
TPSA101.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 42973857
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42976664
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 8663665
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8925935
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46795139
[2-(N-methylanilino)-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42901512
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 8642439
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 99799797
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8925903
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate
CID 55562675
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8925672
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2-methoxy-5-methylphenyl)-4-oxobutanoate
CID 42974161

Frequently Asked Questions

What is the IUPAC name of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The IUPAC name of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate (CID 42975643) is [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate.
What is the SMILES notation for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The canonical SMILES for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate is COc1ccc(/C=N/OCC(=O)OC(C)C(=O)N(CCC#N)c2ccccc2)cc1.
What is the InChIKey of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The InChIKey is JVJMWMZYGJMWPV-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-17(22(27)25(14-6-13-23)19-7-4-3-5-8-19)30-21(26)16-29-24-15-18-9-11-20(28-2)12-10-18/h3-5,7-12,15,17H,6,14,16H2,1-2H3/b24-15+.
What are the key properties of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate?
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate has a molecular weight of 409.44 g/mol, XLogP of 2.92, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate is sourced from PubChem (CID 42975643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).