[(2S)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium

C21H27N2O2+ — CID 8937578

IUPAC[(2S)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
SMILESCCOc1ccc(/C=C/C(=O)N[C@H](C[NH+](C)C)c2ccccc2)cc1
InChIInChI=1S/C21H26N2O2/c1-4-25-19-13-10-17(11-14-19)12-15-21(24)22-20(16-23(2)3)18-8-6-5-7-9-18/h5-15,20H,4,16H2,1-3H3,(H,22,24)/p+1/b15-12+/t20-/m1/s1
InChIKeyJLAWLQSYARVWCV-IZLCOFNUSA-O
MW339.46 g/mol
LogP2.10
Rot. Bonds8

About [(2S)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium

[(2S)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium (PubChem CID 8937578) has the molecular formula C21H27N2O2+ and a molecular weight of 339.46 g/mol. Its IUPAC name is [(2S)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(2S)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
PubChem CID8937578
Molecular FormulaC21H27N2O2+
Molecular Weight339.46 g/mol
Exact Mass339.21
IUPAC Name[(2S)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
SMILESCCOc1ccc(/C=C/C(=O)N[C@H](C[NH+](C)C)c2ccccc2)cc1
InChIInChI=1S/C21H26N2O2/c1-4-25-19-13-10-17(11-14-19)12-15-21(24)22-20(16-23(2)3)18-8-6-5-7-9-18/h5-15,20H,4,16H2,1-3H3,(H,22,24)/p+1/b15-12+/t20-/m1/s1
InChIKeyJLAWLQSYARVWCV-IZLCOFNUSA-O
XLogP2.10
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium 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

[(2R)-2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937784
(E)-N-(1-aminobutan-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 82354337
(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750638
methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanoate
CID 42920394
(2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104965044
methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate
CID 76872215
(E)-3-(4-fluorophenyl)-N-(1-phenylpropyl)prop-2-enamide
CID 17327962
[(2R)-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8936521
[(2S)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938341
3-(4-ethoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252983
3-(4-ethoxyphenyl)prop-2-enoic acid;2-phenylpropanoic acid
CID 70283324
(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-N-ethylpropanamide
CID 8752123

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium?
The IUPAC name of [(2S)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium (CID 8937578) is [(2S)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(2S)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium?
The canonical SMILES for [(2S)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium is CCOc1ccc(/C=C/C(=O)N[C@H](C[NH+](C)C)c2ccccc2)cc1.
What is the InChIKey of [(2S)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium?
The InChIKey is JLAWLQSYARVWCV-IZLCOFNUSA-O. The full InChI is InChI=1S/C21H26N2O2/c1-4-25-19-13-10-17(11-14-19)12-15-21(24)22-20(16-23(2)3)18-8-6-5-7-9-18/h5-15,20H,4,16H2,1-3H3,(H,22,24)/p+1/b15-12+/t20-/m1/s1.
What are the key properties of [(2S)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium?
[(2S)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium has a molecular weight of 339.46 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium is sourced from PubChem (CID 8937578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).