[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C23H23N3O5 — CID 7868289

IUPAC[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCC(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C23H23N3O5/c1-15-5-4-6-16(2)22(15)26-20(27)13-25-21(28)14-31-23(29)18(12-24)11-17-7-9-19(30-3)10-8-17/h4-11H,13-14H2,1-3H3,(H,25,28)(H,26,27)/b18-11+
InChIKeyXGYSQWMNAZPIIP-WOJGMQOQSA-N
MW421.45 g/mol
LogP2.52
Rot. Bonds8

About [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 7868289) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID7868289
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCC(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C23H23N3O5/c1-15-5-4-6-16(2)22(15)26-20(27)13-25-21(28)14-31-23(29)18(12-24)11-17-7-9-19(30-3)10-8-17/h4-11H,13-14H2,1-3H3,(H,25,28)(H,26,27)/b18-11+
InChIKeyXGYSQWMNAZPIIP-WOJGMQOQSA-N
XLogP2.52
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
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

N-(2,6-dimethylphenyl)-2-[[2-(4-methoxyphenoxy)acetyl]amino]acetamide
CID 26904107
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884843
[2-(4-fluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7514788
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537445
methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2516666
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2644972
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018739
[2-(cyclopentylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516634
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7434282
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537734
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018859
[2-(2-nitroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018695

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 7868289) is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCC(=O)Nc2c(C)cccc2C)cc1.
What is the InChIKey of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is XGYSQWMNAZPIIP-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-15-5-4-6-16(2)22(15)26-20(27)13-25-21(28)14-31-23(29)18(12-24)11-17-7-9-19(30-3)10-8-17/h4-11H,13-14H2,1-3H3,(H,25,28)(H,26,27)/b18-11+.
What are the key properties of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 421.45 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7868289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).