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

C22H22N2O5 — CID 16918417

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]prop-2-enamide
SMILESCOc1ccc(N2CC(CNC(=O)/C=C\c3ccc4c(c3)OCO4)CC2=O)cc1
InChIInChI=1S/C22H22N2O5/c1-27-18-6-4-17(5-7-18)24-13-16(11-22(24)26)12-23-21(25)9-3-15-2-8-19-20(10-15)29-14-28-19/h2-10,16H,11-14H2,1H3,(H,23,25)/b9-3-
InChIKeyRBQNDTADODRCFH-OQFOIZHKSA-N
MW394.43 g/mol
LogP2.61
Rot. Bonds6

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

(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]prop-2-enamide (PubChem CID 16918417) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]prop-2-enamide
PubChem CID16918417
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]prop-2-enamide
SMILESCOc1ccc(N2CC(CNC(=O)/C=C\c3ccc4c(c3)OCO4)CC2=O)cc1
InChIInChI=1S/C22H22N2O5/c1-27-18-6-4-17(5-7-18)24-13-16(11-22(24)26)12-23-21(25)9-3-15-2-8-19-20(10-15)29-14-28-19/h2-10,16H,11-14H2,1H3,(H,23,25)/b9-3-
InChIKeyRBQNDTADODRCFH-OQFOIZHKSA-N
XLogP2.61
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]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

(Z)-N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 16919176
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)propanamide
CID 16919234
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
CID 40922689
N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)acetamide
CID 40898099
1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920032
(Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide
CID 7255555
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide
CID 2171808
(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
N-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 40876664
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
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-tert-butylurea
CID 40913473

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]prop-2-enamide?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]prop-2-enamide (CID 16918417) is (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]prop-2-enamide is COc1ccc(N2CC(CNC(=O)/C=C\c3ccc4c(c3)OCO4)CC2=O)cc1.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]prop-2-enamide?
The InChIKey is RBQNDTADODRCFH-OQFOIZHKSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-27-18-6-4-17(5-7-18)24-13-16(11-22(24)26)12-23-21(25)9-3-15-2-8-19-20(10-15)29-14-28-19/h2-10,16H,11-14H2,1H3,(H,23,25)/b9-3-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]prop-2-enamide?
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]prop-2-enamide has a molecular weight of 394.43 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 16918417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).