2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium acetate

C26H33N3O4 — CID 20836212

IUPAC2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium acetate
SMILESCC(=O)[O-].CCN(Cc1ccccc1)c1ccc(/C=C(\C#N)C(=O)OCC[N+](C)(C)C)cc1
InChIInChI=1S/C24H30N3O2.C2H4O2/c1-5-26(19-21-9-7-6-8-10-21)23-13-11-20(12-14-23)17-22(18-25)24(28)29-16-15-27(2,3)4;1-2(3)4/h6-14,17H,5,15-16,19H2,1-4H3;1H3,(H,3,4)/q+1;/p-1/b22-17+;
InChIKeyPDPDWKYQXUDFIQ-GDHRODDYSA-M
MW451.57 g/mol
LogP2.63
Rot. Bonds9

About 2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium acetate

2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium acetate (PubChem CID 20836212) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium acetate.

Molecular Properties

Compound Name2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium acetate
PubChem CID20836212
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium acetate
SMILESCC(=O)[O-].CCN(Cc1ccccc1)c1ccc(/C=C(\C#N)C(=O)OCC[N+](C)(C)C)cc1
InChIInChI=1S/C24H30N3O2.C2H4O2/c1-5-26(19-21-9-7-6-8-10-21)23-13-11-20(12-14-23)17-22(18-25)24(28)29-16-15-27(2,3)4;1-2(3)4/h6-14,17H,5,15-16,19H2,1-4H3;1H3,(H,3,4)/q+1;/p-1/b22-17+;
InChIKeyPDPDWKYQXUDFIQ-GDHRODDYSA-M
XLogP2.63
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide
CID 6212905
3-acetyloxypropyl-[2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl]-dimethylazanium
CID 3023173
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 8000357
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 46224176
ethyl 2-cyano-3-[4-[[4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-(hydroxymethyl)anilino]methyl]phenyl]methyl-(hydroxymethyl)amino]phenyl]prop-2-enoate
CID 123772182
2-[(E)-2-cyano-3-[4-(1-phenylpropylamino)phenyl]prop-2-enoyl]oxyethyl-trimethylazanium
CID 6365921
3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 3551166
butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
CID 123231117
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 7911689
[2-[benzyl(ethyl)amino]-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 2369689

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium acetate?
The IUPAC name of 2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium acetate (CID 20836212) is 2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium acetate.
What is the SMILES notation for 2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium acetate?
The canonical SMILES for 2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium acetate is CC(=O)[O-].CCN(Cc1ccccc1)c1ccc(/C=C(\C#N)C(=O)OCC[N+](C)(C)C)cc1.
What is the InChIKey of 2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium acetate?
The InChIKey is PDPDWKYQXUDFIQ-GDHRODDYSA-M. The full InChI is InChI=1S/C24H30N3O2.C2H4O2/c1-5-26(19-21-9-7-6-8-10-21)23-13-11-20(12-14-23)17-22(18-25)24(28)29-16-15-27(2,3)4;1-2(3)4/h6-14,17H,5,15-16,19H2,1-4H3;1H3,(H,3,4)/q+1;/p-1/b22-17+;.
What are the key properties of 2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium acetate?
2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium acetate has a molecular weight of 451.57 g/mol, XLogP of 2.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium acetate is sourced from PubChem (CID 20836212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).