3-acetyloxypropyl-[2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl]-dimethylazanium

C23H34N3O4+ — CID 3023173

IUPAC3-acetyloxypropyl-[2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl]-dimethylazanium
SMILESCCN(CC)c1ccc(C=C(C#N)C(=O)OCC[N+](C)(C)CCCOC(C)=O)cc1
InChIInChI=1S/C23H34N3O4/c1-6-25(7-2)22-11-9-20(10-12-22)17-21(18-24)23(28)30-16-14-26(4,5)13-8-15-29-19(3)27/h9-12,17H,6-8,13-16H2,1-5H3/q+1
InChIKeyGCVKWUUBWFDPRG-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.01
Rot. Bonds12

About 3-acetyloxypropyl-[2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl]-dimethylazanium

3-acetyloxypropyl-[2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl]-dimethylazanium (PubChem CID 3023173) has the molecular formula C23H34N3O4+ and a molecular weight of 416.54 g/mol. Its IUPAC name is 3-acetyloxypropyl-[2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl]-dimethylazanium.

Molecular Properties

Compound Name3-acetyloxypropyl-[2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl]-dimethylazanium
PubChem CID3023173
Molecular FormulaC23H34N3O4+
Molecular Weight416.54 g/mol
Exact Mass416.25
IUPAC Name3-acetyloxypropyl-[2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl]-dimethylazanium
SMILESCCN(CC)c1ccc(C=C(C#N)C(=O)OCC[N+](C)(C)CCCOC(C)=O)cc1
InChIInChI=1S/C23H34N3O4/c1-6-25(7-2)22-11-9-20(10-12-22)17-21(18-24)23(28)30-16-14-26(4,5)13-8-15-29-19(3)27/h9-12,17H,6-8,13-16H2,1-5H3/q+1
InChIKeyGCVKWUUBWFDPRG-UHFFFAOYSA-N
XLogP3.01
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.01
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': 'Aliphatic_long_chain', '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

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
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 46224176
2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium acetate
CID 20836212
butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
CID 123231117
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123155418
[4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123934625
6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 53381507
[2-[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxymethyl]-3-[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]propyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123483711
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
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 3-acetyloxypropyl-[2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl]-dimethylazanium?
The IUPAC name of 3-acetyloxypropyl-[2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl]-dimethylazanium (CID 3023173) is 3-acetyloxypropyl-[2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl]-dimethylazanium.
What is the SMILES notation for 3-acetyloxypropyl-[2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl]-dimethylazanium?
The canonical SMILES for 3-acetyloxypropyl-[2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl]-dimethylazanium is CCN(CC)c1ccc(C=C(C#N)C(=O)OCC[N+](C)(C)CCCOC(C)=O)cc1.
What is the InChIKey of 3-acetyloxypropyl-[2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl]-dimethylazanium?
The InChIKey is GCVKWUUBWFDPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N3O4/c1-6-25(7-2)22-11-9-20(10-12-22)17-21(18-24)23(28)30-16-14-26(4,5)13-8-15-29-19(3)27/h9-12,17H,6-8,13-16H2,1-5H3/q+1.
What are the key properties of 3-acetyloxypropyl-[2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl]-dimethylazanium?
3-acetyloxypropyl-[2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl]-dimethylazanium has a molecular weight of 416.54 g/mol, XLogP of 3.01, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxypropyl-[2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl]-dimethylazanium is sourced from PubChem (CID 3023173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).