[(2R)-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium

C21H27N2O3+ — CID 8936521

IUPAC[(2R)-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
SMILESCOc1cccc(/C=C/C(=O)N[C@@H](C[NH+](C)C)c2ccccc2)c1OC
InChIInChI=1S/C21H26N2O3/c1-23(2)15-18(16-9-6-5-7-10-16)22-20(24)14-13-17-11-8-12-19(25-3)21(17)26-4/h5-14,18H,15H2,1-4H3,(H,22,24)/p+1/b14-13+/t18-/m0/s1
InChIKeyRGWFIEPBWYPBLS-JKGDOXCYSA-O
MW355.46 g/mol
LogP1.72
Rot. Bonds8

About [(2R)-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium

[(2R)-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium (PubChem CID 8936521) has the molecular formula C21H27N2O3+ and a molecular weight of 355.46 g/mol. Its IUPAC name is [(2R)-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(2R)-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
PubChem CID8936521
Molecular FormulaC21H27N2O3+
Molecular Weight355.46 g/mol
Exact Mass355.20
IUPAC Name[(2R)-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
SMILESCOc1cccc(/C=C/C(=O)N[C@@H](C[NH+](C)C)c2ccccc2)c1OC
InChIInChI=1S/C21H26N2O3/c1-23(2)15-18(16-9-6-5-7-10-16)22-20(24)14-13-17-11-8-12-19(25-3)21(17)26-4/h5-14,18H,15H2,1-4H3,(H,22,24)/p+1/b14-13+/t18-/m0/s1
InChIKeyRGWFIEPBWYPBLS-JKGDOXCYSA-O
XLogP1.72
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 110001866
(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(2,3-dimethoxyphenyl)prop-2-enoylamino]-3-phenylpropanamide
CID 136505268
N'-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 4789480
[(2S)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937578
(E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 9220137
(E)-3-(2,3-dimethoxyphenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163798
(E)-3-(2,3-dimethoxyphenyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 9144497
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]prop-2-enamide
CID 55749846
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9297337
(E)-N-[1-(3,4-dimethoxyphenyl)propyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 132653574
(E)-N-[1-(4-butan-2-ylphenyl)propyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 17371624
1-[3-(2,3-dimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
CID 67179836

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium?
The IUPAC name of [(2R)-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium (CID 8936521) is [(2R)-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(2R)-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium?
The canonical SMILES for [(2R)-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium is COc1cccc(/C=C/C(=O)N[C@@H](C[NH+](C)C)c2ccccc2)c1OC.
What is the InChIKey of [(2R)-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium?
The InChIKey is RGWFIEPBWYPBLS-JKGDOXCYSA-O. The full InChI is InChI=1S/C21H26N2O3/c1-23(2)15-18(16-9-6-5-7-10-16)22-20(24)14-13-17-11-8-12-19(25-3)21(17)26-4/h5-14,18H,15H2,1-4H3,(H,22,24)/p+1/b14-13+/t18-/m0/s1.
What are the key properties of [(2R)-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium?
[(2R)-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium has a molecular weight of 355.46 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium is sourced from PubChem (CID 8936521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).