[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate

C21H20N2O5 — CID 7537445

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(CNC(=O)COC(=O)/C(C#N)=C/c2cccc(OC)c2)cc1
InChIInChI=1S/C21H20N2O5/c1-26-18-8-6-15(7-9-18)13-23-20(24)14-28-21(25)17(12-22)10-16-4-3-5-19(11-16)27-2/h3-11H,13-14H2,1-2H3,(H,23,24)/b17-10+
InChIKeyATZZNNCFROTEFO-LICLKQGHSA-N
MW380.40 g/mol
LogP2.47
Rot. Bonds8

About [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 7537445) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID7537445
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(CNC(=O)COC(=O)/C(C#N)=C/c2cccc(OC)c2)cc1
InChIInChI=1S/C21H20N2O5/c1-26-18-8-6-15(7-9-18)13-23-20(24)14-28-21(25)17(12-22)10-16-4-3-5-19(11-16)27-2/h3-11H,13-14H2,1-2H3,(H,23,24)/b17-10+
InChIKeyATZZNNCFROTEFO-LICLKQGHSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 8884432
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
[2-(3-cyanoanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537384
[2-(2-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 8740107
methyl 2-[[2-[(E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7537426
[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537285
[2-(4-nitroanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537443
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018793
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7868289
(Z)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 2057524
decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 67264876
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537246

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate (CID 7537445) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate is COc1ccc(CNC(=O)COC(=O)/C(C#N)=C/c2cccc(OC)c2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is ATZZNNCFROTEFO-LICLKQGHSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-26-18-8-6-15(7-9-18)13-23-20(24)14-28-21(25)17(12-22)10-16-4-3-5-19(11-16)27-2/h3-11H,13-14H2,1-2H3,(H,23,24)/b17-10+.
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 380.40 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7537445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).