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

C25H31N3O7 — CID 16920277

IUPAC1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4,5-triethoxyphenyl)urea
SMILESCCOc1cc(NC(=O)NCC2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc(OCC)c1OCC
InChIInChI=1S/C25H31N3O7/c1-4-31-21-10-17(11-22(32-5-2)24(21)33-6-3)27-25(30)26-13-16-9-23(29)28(14-16)18-7-8-19-20(12-18)35-15-34-19/h7-8,10-12,16H,4-6,9,13-15H2,1-3H3,(H2,26,27,30)
InChIKeyVKARWTYCUFOLLK-UHFFFAOYSA-N
MW485.54 g/mol
LogP3.79
Rot. Bonds10

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

1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4,5-triethoxyphenyl)urea (PubChem CID 16920277) has the molecular formula C25H31N3O7 and a molecular weight of 485.54 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4,5-triethoxyphenyl)urea.

Molecular Properties

Compound Name1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4,5-triethoxyphenyl)urea
PubChem CID16920277
Molecular FormulaC25H31N3O7
Molecular Weight485.54 g/mol
Exact Mass485.22
IUPAC Name1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4,5-triethoxyphenyl)urea
SMILESCCOc1cc(NC(=O)NCC2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc(OCC)c1OCC
InChIInChI=1S/C25H31N3O7/c1-4-31-21-10-17(11-22(32-5-2)24(21)33-6-3)27-25(30)26-13-16-9-23(29)28(14-16)18-7-8-19-20(12-18)35-15-34-19/h7-8,10-12,16H,4-6,9,13-15H2,1-3H3,(H2,26,27,30)
InChIKeyVKARWTYCUFOLLK-UHFFFAOYSA-N
XLogP3.79
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920032
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
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyphenyl)urea
CID 16920244
N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)acetamide
CID 40898099
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-tert-butylurea
CID 40913473
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-chlorophenyl)urea
CID 40922613
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 16920268
1-(3,4-dimethoxyphenyl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920030
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-chlorobutanamide
CID 16919118
N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzamide
CID 40897873
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
CID 40922715

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4,5-triethoxyphenyl)urea?
The IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4,5-triethoxyphenyl)urea (CID 16920277) is 1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4,5-triethoxyphenyl)urea.
What is the SMILES notation for 1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4,5-triethoxyphenyl)urea?
The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4,5-triethoxyphenyl)urea is CCOc1cc(NC(=O)NCC2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc(OCC)c1OCC.
What is the InChIKey of 1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4,5-triethoxyphenyl)urea?
The InChIKey is VKARWTYCUFOLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O7/c1-4-31-21-10-17(11-22(32-5-2)24(21)33-6-3)27-25(30)26-13-16-9-23(29)28(14-16)18-7-8-19-20(12-18)35-15-34-19/h7-8,10-12,16H,4-6,9,13-15H2,1-3H3,(H2,26,27,30).
What are the key properties of 1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4,5-triethoxyphenyl)urea?
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4,5-triethoxyphenyl)urea has a molecular weight of 485.54 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4,5-triethoxyphenyl)urea is sourced from PubChem (CID 16920277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).