(E)-N-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)prop-2-enamide

C18H19NO5 — CID 10245998

IUPAC(E)-N-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC[C@@H](O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C18H19NO5/c1-24-14-6-2-12(3-7-14)4-9-18(23)19-11-17(22)13-5-8-15(20)16(21)10-13/h2-10,17,20-22H,11H2,1H3,(H,19,23)/b9-4+/t17-/m1/s1
InChIKeyVJDCYHYOAFQLID-MDGVGCGJSA-N
MW329.35 g/mol
LogP1.97
Rot. Bonds6

About (E)-N-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 10245998) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is (E)-N-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID10245998
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name(E)-N-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC[C@@H](O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C18H19NO5/c1-24-14-6-2-12(3-7-14)4-9-18(23)19-11-17(22)13-5-8-15(20)16(21)10-13/h2-10,17,20-22H,11H2,1H3,(H,19,23)/b9-4+/t17-/m1/s1
InChIKeyVJDCYHYOAFQLID-MDGVGCGJSA-N
XLogP1.97
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)prop-2-enamide 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

(E)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 11267400
(E)-3-(4-hydroxyphenyl)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 11186462
(E)-N-(2-hydroxy-3-methylbutyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 115746094
(E)-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 11209675
(E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 23874492
(E)-3-(4-methoxyphenyl)-N-(2-methylbutyl)prop-2-enamide
CID 53243304
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide
CID 11449811
3-(4-methoxyphenyl)-N-[[3-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 1011377
N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 897847
2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid
CID 3401706

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 10245998) is (E)-N-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC[C@@H](O)c2ccc(O)c(O)c2)cc1.
What is the InChIKey of (E)-N-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is VJDCYHYOAFQLID-MDGVGCGJSA-N. The full InChI is InChI=1S/C18H19NO5/c1-24-14-6-2-12(3-7-14)4-9-18(23)19-11-17(22)13-5-8-15(20)16(21)10-13/h2-10,17,20-22H,11H2,1H3,(H,19,23)/b9-4+/t17-/m1/s1.
What are the key properties of (E)-N-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 329.35 g/mol, XLogP of 1.97, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 10245998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).