1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea

C21H23N3O5 — CID 16920032

IUPAC1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
SMILESCCOc1ccc(N2CC(CNC(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1
InChIInChI=1S/C21H23N3O5/c1-2-27-17-6-4-16(5-7-17)24-12-14(9-20(24)25)11-22-21(26)23-15-3-8-18-19(10-15)29-13-28-18/h3-8,10,14H,2,9,11-13H2,1H3,(H2,22,23,26)
InChIKeyJAPOPZWPJUWONW-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.99
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea

1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea (PubChem CID 16920032) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
PubChem CID16920032
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
SMILESCCOc1ccc(N2CC(CNC(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1
InChIInChI=1S/C21H23N3O5/c1-2-27-17-6-4-16(5-7-17)24-12-14(9-20(24)25)11-22-21(26)23-15-3-8-18-19(10-15)29-13-28-18/h3-8,10,14H,2,9,11-13H2,1H3,(H2,22,23,26)
InChIKeyJAPOPZWPJUWONW-UHFFFAOYSA-N
XLogP2.99
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4,5-triethoxyphenyl)urea
CID 16920277
1-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea
CID 40913025
1-(4-ethoxyphenyl)-3-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920193
1-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea
CID 16920029
N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)acetamide
CID 40898099
1-(3,4-dimethoxyphenyl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920030
1-(4-ethoxyphenyl)-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920085
1-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-fluorophenyl)urea
CID 40913019
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
CID 40922689
1-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3-methylphenyl)urea
CID 40913484
(3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8024266
4-ethoxy-N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918523

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea (CID 16920032) is 1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea is CCOc1ccc(N2CC(CNC(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The InChIKey is JAPOPZWPJUWONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-2-27-17-6-4-16(5-7-17)24-12-14(9-20(24)25)11-22-21(26)23-15-3-8-18-19(10-15)29-13-28-18/h3-8,10,14H,2,9,11-13H2,1H3,(H2,22,23,26).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea has a molecular weight of 397.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 16920032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).