(Z)-N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C23H24N2O6 — CID 16919176

IUPAC(Z)-N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C\C(=O)NCC2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1OC
InChIInChI=1S/C23H24N2O6/c1-28-18-6-3-15(9-20(18)29-2)4-8-22(26)24-12-16-10-23(27)25(13-16)17-5-7-19-21(11-17)31-14-30-19/h3-9,11,16H,10,12-14H2,1-2H3,(H,24,26)/b8-4-
InChIKeyDMJGCYWHPQTJOF-YWEYNIOJSA-N
MW424.45 g/mol
LogP2.62
Rot. Bonds7

About (Z)-N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

(Z)-N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 16919176) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is (Z)-N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID16919176
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name(Z)-N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C\C(=O)NCC2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1OC
InChIInChI=1S/C23H24N2O6/c1-28-18-6-3-15(9-20(18)29-2)4-8-22(26)24-12-16-10-23(27)25(13-16)17-5-7-19-21(11-17)31-14-30-19/h3-9,11,16H,10,12-14H2,1-2H3,(H,24,26)/b8-4-
InChIKeyDMJGCYWHPQTJOF-YWEYNIOJSA-N
XLogP2.62
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]prop-2-enamide
CID 16918417
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 16920268
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyphenyl)urea
CID 16920244
(E)-N-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 51453771
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)propanamide
CID 16919234
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-chlorobutanamide
CID 16919118
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
CID 40922689
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-tert-butylurea
CID 40913473
N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)acetamide
CID 40898099
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
(Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]prop-2-enamide
CID 7255637
1-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3-methylphenyl)urea
CID 40913484

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 16919176) is (Z)-N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C\C(=O)NCC2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1OC.
What is the InChIKey of (Z)-N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is DMJGCYWHPQTJOF-YWEYNIOJSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-28-18-6-3-15(9-20(18)29-2)4-8-22(26)24-12-16-10-23(27)25(13-16)17-5-7-19-21(11-17)31-14-30-19/h3-9,11,16H,10,12-14H2,1-2H3,(H,24,26)/b8-4-.
What are the key properties of (Z)-N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(Z)-N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 424.45 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 16919176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).