2-[(E)-2-cyano-3-[4-(1-phenylpropylamino)phenyl]prop-2-enoyl]oxyethyl-trimethylazanium

C24H30N3O2+ — CID 6365921

IUPAC2-[(E)-2-cyano-3-[4-(1-phenylpropylamino)phenyl]prop-2-enoyl]oxyethyl-trimethylazanium
SMILESCCC(Nc1ccc(/C=C(\C#N)C(=O)OCC[N+](C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C24H29N3O2/c1-5-23(20-9-7-6-8-10-20)26-22-13-11-19(12-14-22)17-21(18-25)24(28)29-16-15-27(2,3)4/h6-14,17,23H,5,15-16H2,1-4H3/p+1
InChIKeyPUIFFHFELDLOPX-UHFFFAOYSA-O
MW392.52 g/mol
LogP4.41
Rot. Bonds9

About 2-[(E)-2-cyano-3-[4-(1-phenylpropylamino)phenyl]prop-2-enoyl]oxyethyl-trimethylazanium

2-[(E)-2-cyano-3-[4-(1-phenylpropylamino)phenyl]prop-2-enoyl]oxyethyl-trimethylazanium (PubChem CID 6365921) has the molecular formula C24H30N3O2+ and a molecular weight of 392.52 g/mol. Its IUPAC name is 2-[(E)-2-cyano-3-[4-(1-phenylpropylamino)phenyl]prop-2-enoyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(E)-2-cyano-3-[4-(1-phenylpropylamino)phenyl]prop-2-enoyl]oxyethyl-trimethylazanium
PubChem CID6365921
Molecular FormulaC24H30N3O2+
Molecular Weight392.52 g/mol
Exact Mass392.23
IUPAC Name2-[(E)-2-cyano-3-[4-(1-phenylpropylamino)phenyl]prop-2-enoyl]oxyethyl-trimethylazanium
SMILESCCC(Nc1ccc(/C=C(\C#N)C(=O)OCC[N+](C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C24H29N3O2/c1-5-23(20-9-7-6-8-10-20)26-22-13-11-19(12-14-22)17-21(18-25)24(28)29-16-15-27(2,3)4/h6-14,17,23H,5,15-16H2,1-4H3/p+1
InChIKeyPUIFFHFELDLOPX-UHFFFAOYSA-O
XLogP4.41
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[(E)-2-cyano-3-[4-(1-phenylpropylamino)phenyl]prop-2-enoyl]oxyethyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium acetate
CID 20836212
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
CID 123231117
ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333
[2-oxo-2-(1-phenylethylamino)ethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 6378721
ethyl (E)-2-cyano-3-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoate
CID 2384659
[(2R)-1-methoxypropan-2-yl] (E)-3-(4-anilinophenyl)-2-cyanoprop-2-enoate
CID 9045322
ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
CID 1105528
1-[4-(1-phenylpropylamino)phenyl]ethanone
CID 114468209
ethyl (Z)-2-cyano-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]prop-2-enoate
CID 177466132
1-phenylpropyl 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 67830676
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581249

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-cyano-3-[4-(1-phenylpropylamino)phenyl]prop-2-enoyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(E)-2-cyano-3-[4-(1-phenylpropylamino)phenyl]prop-2-enoyl]oxyethyl-trimethylazanium (CID 6365921) is 2-[(E)-2-cyano-3-[4-(1-phenylpropylamino)phenyl]prop-2-enoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(E)-2-cyano-3-[4-(1-phenylpropylamino)phenyl]prop-2-enoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(E)-2-cyano-3-[4-(1-phenylpropylamino)phenyl]prop-2-enoyl]oxyethyl-trimethylazanium is CCC(Nc1ccc(/C=C(\C#N)C(=O)OCC[N+](C)(C)C)cc1)c1ccccc1.
What is the InChIKey of 2-[(E)-2-cyano-3-[4-(1-phenylpropylamino)phenyl]prop-2-enoyl]oxyethyl-trimethylazanium?
The InChIKey is PUIFFHFELDLOPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29N3O2/c1-5-23(20-9-7-6-8-10-20)26-22-13-11-19(12-14-22)17-21(18-25)24(28)29-16-15-27(2,3)4/h6-14,17,23H,5,15-16H2,1-4H3/p+1.
What are the key properties of 2-[(E)-2-cyano-3-[4-(1-phenylpropylamino)phenyl]prop-2-enoyl]oxyethyl-trimethylazanium?
2-[(E)-2-cyano-3-[4-(1-phenylpropylamino)phenyl]prop-2-enoyl]oxyethyl-trimethylazanium has a molecular weight of 392.52 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-cyano-3-[4-(1-phenylpropylamino)phenyl]prop-2-enoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 6365921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).