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

C22H23N3O4 — CID 8884432

IUPAC[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C22H23N3O4/c1-25(2)19-9-7-16(8-10-19)14-24-21(26)15-29-22(27)18(13-23)11-17-5-4-6-20(12-17)28-3/h4-12H,14-15H2,1-3H3,(H,24,26)/b18-11+
InChIKeyHHWPNTPUJARBTL-WOJGMQOQSA-N
MW393.44 g/mol
LogP2.53
Rot. Bonds8

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

[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 8884432) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID8884432
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C22H23N3O4/c1-25(2)19-9-7-16(8-10-19)14-24-21(26)15-29-22(27)18(13-23)11-17-5-4-6-20(12-17)28-3/h4-12H,14-15H2,1-3H3,(H,24,26)/b18-11+
InChIKeyHHWPNTPUJARBTL-WOJGMQOQSA-N
XLogP2.53
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537445
[2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 2531262
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537285
[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-(2,5-dimethoxyphenyl)-2-oxoethyl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 2458433
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990582
[2-(4-nitroanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537443
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537251
(Z)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 2057524

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate (CID 8884432) is [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccc(N(C)C)cc2)c1.
What is the InChIKey of [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is HHWPNTPUJARBTL-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-25(2)19-9-7-16(8-10-19)14-24-21(26)15-29-22(27)18(13-23)11-17-5-4-6-20(12-17)28-3/h4-12H,14-15H2,1-3H3,(H,24,26)/b18-11+.
What are the key properties of [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 393.44 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8884432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).