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

C21H21N3O3 — CID 2531262

IUPAC[2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCN(C)c1ccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H21N3O3/c1-24(2)19-10-8-16(9-11-19)12-18(13-22)21(26)27-15-20(25)23-14-17-6-4-3-5-7-17/h3-12H,14-15H2,1-2H3,(H,23,25)/b18-12+
InChIKeyWLIZCYGQVJWPGT-LDADJPATSA-N
MW363.42 g/mol
LogP2.52
Rot. Bonds7

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

[2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 2531262) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
PubChem CID2531262
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name[2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCN(C)c1ccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H21N3O3/c1-24(2)19-10-8-16(9-11-19)12-18(13-22)21(26)27-15-20(25)23-14-17-6-4-3-5-7-17/h3-12H,14-15H2,1-2H3,(H,23,25)/b18-12+
InChIKeyWLIZCYGQVJWPGT-LDADJPATSA-N
XLogP2.52
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 8884432
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990582
phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809122
[2-(2-ethylanilino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990594
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 2531213
[2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 3954091
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809191
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809132
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990555
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 3403635
(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 6340226
2-(2-propoxyethoxy)ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 71078788

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (CID 2531262) is [2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is CN(C)c1ccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccccc2)cc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is WLIZCYGQVJWPGT-LDADJPATSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-24(2)19-10-8-16(9-11-19)12-18(13-22)21(26)27-15-20(25)23-14-17-6-4-3-5-7-17/h3-12H,14-15H2,1-2H3,(H,23,25)/b18-12+.
What are the key properties of [2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
[2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 363.42 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 2531262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).