(E)-3-(3,4-dimethoxyphenyl)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethylprop-2-enamide

C17H20N2O5 — CID 98441288

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethylprop-2-enamide
SMILESCCN(C(=O)/C=C/c1ccc(OC)c(OC)c1)[C@@H]1CC(=O)NC1=O
InChIInChI=1S/C17H20N2O5/c1-4-19(12-10-15(20)18-17(12)22)16(21)8-6-11-5-7-13(23-2)14(9-11)24-3/h5-9,12H,4,10H2,1-3H3,(H,18,20,22)/b8-6+/t12-/m1/s1
InChIKeyUJCBAUCCEDFWHP-WAFBPQNNSA-N
MW332.36 g/mol
LogP0.98
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethylprop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethylprop-2-enamide (PubChem CID 98441288) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethylprop-2-enamide
PubChem CID98441288
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethylprop-2-enamide
SMILESCCN(C(=O)/C=C/c1ccc(OC)c(OC)c1)[C@@H]1CC(=O)NC1=O
InChIInChI=1S/C17H20N2O5/c1-4-19(12-10-15(20)18-17(12)22)16(21)8-6-11-5-7-13(23-2)14(9-11)24-3/h5-9,12H,4,10H2,1-3H3,(H,18,20,22)/b8-6+/t12-/m1/s1
InChIKeyUJCBAUCCEDFWHP-WAFBPQNNSA-N
XLogP0.98
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 52514087
(E)-N-cyclopropyl-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 31748213
(E)-3-(3,4-dimethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 22347490
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
N-cyclopentyl-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 103597835
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide
CID 6057475
3-(3-ethoxy-4-methoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603194
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione
CID 68770825
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 123229969
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 14237547

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethylprop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethylprop-2-enamide (CID 98441288) is (E)-3-(3,4-dimethoxyphenyl)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethylprop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethylprop-2-enamide is CCN(C(=O)/C=C/c1ccc(OC)c(OC)c1)[C@@H]1CC(=O)NC1=O.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethylprop-2-enamide?
The InChIKey is UJCBAUCCEDFWHP-WAFBPQNNSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-4-19(12-10-15(20)18-17(12)22)16(21)8-6-11-5-7-13(23-2)14(9-11)24-3/h5-9,12H,4,10H2,1-3H3,(H,18,20,22)/b8-6+/t12-/m1/s1.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethylprop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethylprop-2-enamide has a molecular weight of 332.36 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethylprop-2-enamide is sourced from PubChem (CID 98441288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).