[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate

C21H20N2O5 — CID 41219004

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)/C=C/c1ccc(OCC#N)cc1
InChIInChI=1S/C21H20N2O5/c1-15-3-9-19(26-2)18(13-15)23-20(24)14-28-21(25)10-6-16-4-7-17(8-5-16)27-12-11-22/h3-10,13H,12,14H2,1-2H3,(H,23,24)/b10-6+
InChIKeyXBRJAEDRHMBCRY-UXBLZVDNSA-N
MW380.40 g/mol
LogP3.10
Rot. Bonds8

About [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate (PubChem CID 41219004) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
PubChem CID41219004
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)/C=C/c1ccc(OCC#N)cc1
InChIInChI=1S/C21H20N2O5/c1-15-3-9-19(26-2)18(13-15)23-20(24)14-28-21(25)10-6-16-4-7-17(8-5-16)27-12-11-22/h3-10,13H,12,14H2,1-2H3,(H,23,24)/b10-6+
InChIKeyXBRJAEDRHMBCRY-UXBLZVDNSA-N
XLogP3.10
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 42967097
[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186767
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690200
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 30784737
(2-anilino-2-oxoethyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41219123
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953264
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823262
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3461741
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4557651
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 71954649
[2-(tert-butylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3634458
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 26734981

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate (CID 41219004) is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate is COc1ccc(C)cc1NC(=O)COC(=O)/C=C/c1ccc(OCC#N)cc1.
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The InChIKey is XBRJAEDRHMBCRY-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-15-3-9-19(26-2)18(13-15)23-20(24)14-28-21(25)10-6-16-4-7-17(8-5-16)27-12-11-22/h3-10,13H,12,14H2,1-2H3,(H,23,24)/b10-6+.
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate has a molecular weight of 380.40 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 41219004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).