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

C22H27N3O5 — CID 16920030

IUPAC1-(3,4-dimethoxyphenyl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
SMILESCCOc1ccc(N2CC(CNC(=O)Nc3ccc(OC)c(OC)c3)CC2=O)cc1
InChIInChI=1S/C22H27N3O5/c1-4-30-18-8-6-17(7-9-18)25-14-15(11-21(25)26)13-23-22(27)24-16-5-10-19(28-2)20(12-16)29-3/h5-10,12,15H,4,11,13-14H2,1-3H3,(H2,23,24,27)
InChIKeyZOURGUGKCHDAFN-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.28
Rot. Bonds8

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

1-(3,4-dimethoxyphenyl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea (PubChem CID 16920030) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
PubChem CID16920030
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
SMILESCCOc1ccc(N2CC(CNC(=O)Nc3ccc(OC)c(OC)c3)CC2=O)cc1
InChIInChI=1S/C22H27N3O5/c1-4-30-18-8-6-17(7-9-18)25-14-15(11-21(25)26)13-23-22(27)24-16-5-10-19(28-2)20(12-16)29-3/h5-10,12,15H,4,11,13-14H2,1-3H3,(H2,23,24,27)
InChIKeyZOURGUGKCHDAFN-UHFFFAOYSA-N
XLogP3.28
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea
CID 40913025
1-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea
CID 16920029
1-(3,4-dimethoxyphenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913389
1-(4-ethoxyphenyl)-3-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920193
1-(3,4-dimethoxyphenyl)-3-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]urea
CID 16919922
1-[(3,4-dimethoxyphenyl)methyl]-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913085
1-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-fluorophenyl)urea
CID 40913019
1-(4-ethoxyphenyl)-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920085
1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920032
1-(4-methoxyphenyl)-3-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]urea
CID 16919921
2-(4-ethoxyphenoxy)-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 16918426
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-methoxyphenoxy)acetamide
CID 16918577

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea (CID 16920030) is 1-(3,4-dimethoxyphenyl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea is CCOc1ccc(N2CC(CNC(=O)Nc3ccc(OC)c(OC)c3)CC2=O)cc1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The InChIKey is ZOURGUGKCHDAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-4-30-18-8-6-17(7-9-18)25-14-15(11-21(25)26)13-23-22(27)24-16-5-10-19(28-2)20(12-16)29-3/h5-10,12,15H,4,11,13-14H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
1-(3,4-dimethoxyphenyl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea has a molecular weight of 413.47 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 16920030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).