(E)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C18H22N2O6 — CID 52514087

IUPAC(E)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCCN(C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)[C@@H]1CC(=O)NC1=O
InChIInChI=1S/C18H22N2O6/c1-5-20(12-10-15(21)19-18(12)23)16(22)7-6-11-8-13(24-2)17(26-4)14(9-11)25-3/h6-9,12H,5,10H2,1-4H3,(H,19,21,23)/b7-6+/t12-/m1/s1
InChIKeyKOCYWWSUKYDLNF-NNNHXZLVSA-N
MW362.38 g/mol
LogP0.99
Rot. Bonds7

About (E)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 52514087) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is (E)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID52514087
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name(E)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCCN(C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)[C@@H]1CC(=O)NC1=O
InChIInChI=1S/C18H22N2O6/c1-5-20(12-10-15(21)19-18(12)23)16(22)7-6-11-8-13(24-2)17(26-4)14(9-11)25-3/h6-9,12H,5,10H2,1-4H3,(H,19,21,23)/b7-6+/t12-/m1/s1
InChIKeyKOCYWWSUKYDLNF-NNNHXZLVSA-N
XLogP0.99
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-3-(3,4-dimethoxyphenyl)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethylprop-2-enamide
CID 98441288
(Z)-N-cyclopropyl-3-(3,5-dimethoxyphenyl)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]prop-2-enamide
CID 98516549
N-(2,5-dioxopyrrolidin-3-yl)-N-ethyl-3,4-dimethoxybenzamide
CID 51103040
(E)-N-[(3S)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 97046683
N,N-bis(2-methoxyethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 74346559
(E)-N,N-bis(2-methoxyethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 24891342
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 123248209
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 76857554
(E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one
CID 5477763
(E)-N-(1-hydroxypropan-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 5355806

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 52514087) is (E)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is CCN(C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)[C@@H]1CC(=O)NC1=O.
What is the InChIKey of (E)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is KOCYWWSUKYDLNF-NNNHXZLVSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-5-20(12-10-15(21)19-18(12)23)16(22)7-6-11-8-13(24-2)17(26-4)14(9-11)25-3/h6-9,12H,5,10H2,1-4H3,(H,19,21,23)/b7-6+/t12-/m1/s1.
What are the key properties of (E)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 362.38 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 52514087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).