1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyphenyl)urea

C20H21N3O5 — CID 16920244

IUPAC1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H21N3O5/c1-26-16-5-3-2-4-15(16)22-20(25)21-10-13-8-19(24)23(11-13)14-6-7-17-18(9-14)28-12-27-17/h2-7,9,13H,8,10-12H2,1H3,(H2,21,22,25)
InChIKeyKJRFGODSDUSIED-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.60
Rot. Bonds5

About 1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyphenyl)urea

1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyphenyl)urea (PubChem CID 16920244) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyphenyl)urea
PubChem CID16920244
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H21N3O5/c1-26-16-5-3-2-4-15(16)22-20(25)21-10-13-8-19(24)23(11-13)14-6-7-17-18(9-14)28-12-27-17/h2-7,9,13H,8,10-12H2,1H3,(H2,21,22,25)
InChIKeyKJRFGODSDUSIED-UHFFFAOYSA-N
XLogP2.60
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-chlorophenyl)urea
CID 40922613
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
CID 40922689
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 16920268
1-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3-methylphenyl)urea
CID 40913484
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-tert-butylurea
CID 40913473
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4,5-triethoxyphenyl)urea
CID 16920277
(Z)-N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 16919176
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
CID 40922715
1-(2,3-dimethoxyphenyl)-3-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913422
1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920032
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-fluorobenzamide
CID 40897867
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea
CID 16920266

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyphenyl)urea (CID 16920244) is 1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyphenyl)urea?
The InChIKey is KJRFGODSDUSIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-26-16-5-3-2-4-15(16)22-20(25)21-10-13-8-19(24)23(11-13)14-6-7-17-18(9-14)28-12-27-17/h2-7,9,13H,8,10-12H2,1H3,(H2,21,22,25).
What are the key properties of 1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyphenyl)urea?
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyphenyl)urea has a molecular weight of 383.40 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2-methoxyphenyl)urea is sourced from PubChem (CID 16920244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).