[2-[benzyl(ethyl)amino]-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate

C21H20N2O3 — CID 2369689

IUPAC[2-[benzyl(ethyl)amino]-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)/C(C#N)=C\c1ccccc1
InChIInChI=1S/C21H20N2O3/c1-2-23(15-18-11-7-4-8-12-18)20(24)16-26-21(25)19(14-22)13-17-9-5-3-6-10-17/h3-13H,2,15-16H2,1H3/b19-13-
InChIKeyYECCRORFOWJLJC-UYRXBGFRSA-N
MW348.40 g/mol
LogP3.19
Rot. Bonds7

About [2-[benzyl(ethyl)amino]-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate

[2-[benzyl(ethyl)amino]-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate (PubChem CID 2369689) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is [2-[benzyl(ethyl)amino]-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[benzyl(ethyl)amino]-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
PubChem CID2369689
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name[2-[benzyl(ethyl)amino]-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)/C(C#N)=C\c1ccccc1
InChIInChI=1S/C21H20N2O3/c1-2-23(15-18-11-7-4-8-12-18)20(24)16-26-21(25)19(14-22)13-17-9-5-3-6-10-17/h3-13H,2,15-16H2,1H3/b19-13-
InChIKeyYECCRORFOWJLJC-UYRXBGFRSA-N
XLogP3.19
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8881049
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 2531213
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 27968312
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide
CID 6212905
N-benzyl-2-cyano-N-ethylacetamide
CID 28983811
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
CID 123231117
[2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 2531262
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
(4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate
CID 4200264
2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium acetate
CID 20836212

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate?
The IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate (CID 2369689) is [2-[benzyl(ethyl)amino]-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[benzyl(ethyl)amino]-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate?
The canonical SMILES for [2-[benzyl(ethyl)amino]-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate is CCN(Cc1ccccc1)C(=O)COC(=O)/C(C#N)=C\c1ccccc1.
What is the InChIKey of [2-[benzyl(ethyl)amino]-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate?
The InChIKey is YECCRORFOWJLJC-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-2-23(15-18-11-7-4-8-12-18)20(24)16-26-21(25)19(14-22)13-17-9-5-3-6-10-17/h3-13H,2,15-16H2,1H3/b19-13-.
What are the key properties of [2-[benzyl(ethyl)amino]-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate?
[2-[benzyl(ethyl)amino]-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate has a molecular weight of 348.40 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(ethyl)amino]-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate is sourced from PubChem (CID 2369689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).