[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate

C23H23N3O5 — CID 7537251

IUPAC[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C(\C#N)C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C23H23N3O5/c1-16-7-9-19(10-8-16)25-21(27)14-26(2)22(28)15-31-23(29)18(13-24)11-17-5-4-6-20(12-17)30-3/h4-12H,14-15H2,1-3H3,(H,25,27)/b18-11+
InChIKeyVHVAZQHELLVEND-WOJGMQOQSA-N
MW421.45 g/mol
LogP2.55
Rot. Bonds8

About [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate

[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 7537251) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID7537251
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C(\C#N)C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C23H23N3O5/c1-16-7-9-19(10-8-16)25-21(27)14-26(2)22(28)15-31-23(29)18(13-24)11-17-5-4-6-20(12-17)30-3/h4-12H,14-15H2,1-3H3,(H,25,27)/b18-11+
InChIKeyVHVAZQHELLVEND-WOJGMQOQSA-N
XLogP2.55
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.55
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-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 4876523
[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
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-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 8884432
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537445
methyl 2-[[2-[(E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7537426
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581646
[2-(4-fluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7514788
[2-(2-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 8740107
methyl 4-[[(Z)-2-cyano-3-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126226567

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate (CID 7537251) is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C(\C#N)C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is VHVAZQHELLVEND-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-16-7-9-19(10-8-16)25-21(27)14-26(2)22(28)15-31-23(29)18(13-24)11-17-5-4-6-20(12-17)30-3/h4-12H,14-15H2,1-3H3,(H,25,27)/b18-11+.
What are the key properties of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 421.45 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7537251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).