1-(1,3-benzodioxol-5-yl)-3-[[2-oxo-3-(3,4,5-trimethoxyphenyl)-1,3-oxazolidin-5-yl]methyl]urea

C21H23N3O8 — CID 16923325

IUPAC1-(1,3-benzodioxol-5-yl)-3-[[2-oxo-3-(3,4,5-trimethoxyphenyl)-1,3-oxazolidin-5-yl]methyl]urea
SMILESCOc1cc(N2CC(CNC(=O)Nc3ccc4c(c3)OCO4)OC2=O)cc(OC)c1OC
InChIInChI=1S/C21H23N3O8/c1-27-17-7-13(8-18(28-2)19(17)29-3)24-10-14(32-21(24)26)9-22-20(25)23-12-4-5-15-16(6-12)31-11-30-15/h4-8,14H,9-11H2,1-3H3,(H2,22,23,25)
InChIKeyUOGBLNLCAUGTBG-UHFFFAOYSA-N
MW445.43 g/mol
LogP2.59
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-3-[[2-oxo-3-(3,4,5-trimethoxyphenyl)-1,3-oxazolidin-5-yl]methyl]urea

1-(1,3-benzodioxol-5-yl)-3-[[2-oxo-3-(3,4,5-trimethoxyphenyl)-1,3-oxazolidin-5-yl]methyl]urea (PubChem CID 16923325) has the molecular formula C21H23N3O8 and a molecular weight of 445.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[[2-oxo-3-(3,4,5-trimethoxyphenyl)-1,3-oxazolidin-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[[2-oxo-3-(3,4,5-trimethoxyphenyl)-1,3-oxazolidin-5-yl]methyl]urea
PubChem CID16923325
Molecular FormulaC21H23N3O8
Molecular Weight445.43 g/mol
Exact Mass445.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[[2-oxo-3-(3,4,5-trimethoxyphenyl)-1,3-oxazolidin-5-yl]methyl]urea
SMILESCOc1cc(N2CC(CNC(=O)Nc3ccc4c(c3)OCO4)OC2=O)cc(OC)c1OC
InChIInChI=1S/C21H23N3O8/c1-27-17-7-13(8-18(28-2)19(17)29-3)24-10-14(32-21(24)26)9-22-20(25)23-12-4-5-15-16(6-12)31-11-30-15/h4-8,14H,9-11H2,1-3H3,(H2,22,23,25)
InChIKeyUOGBLNLCAUGTBG-UHFFFAOYSA-N
XLogP2.59
TPSA116.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4-dimethylphenyl)urea
CID 51446275
(E)-N-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 51453771
N-[[(5R)-2-oxo-3-(3,4,5-trimethoxyphenyl)-1,3-oxazolidin-5-yl]methyl]methanesulfonamide
CID 40839212
1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
CID 47152145
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
CID 40922689
1-[[3-(3,4-dichlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(2,3-dimethoxyphenyl)urea
CID 16923177
N-[[3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-(2-methylphenoxy)acetamide
CID 16921998
N-[[(5S)-3-(4-iodo-3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 57270308
N-(1,3-benzodioxol-5-yl)-2-(3,4,5-trimethoxyanilino)propanamide
CID 51167835
1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920032
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4,5-triethoxyphenyl)urea
CID 16920277
1-(4-chlorophenyl)-3-[(2-oxo-3-phenyl-1,3-oxazolidin-5-yl)methyl]urea
CID 16922883

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[2-oxo-3-(3,4,5-trimethoxyphenyl)-1,3-oxazolidin-5-yl]methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[2-oxo-3-(3,4,5-trimethoxyphenyl)-1,3-oxazolidin-5-yl]methyl]urea (CID 16923325) is 1-(1,3-benzodioxol-5-yl)-3-[[2-oxo-3-(3,4,5-trimethoxyphenyl)-1,3-oxazolidin-5-yl]methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[[2-oxo-3-(3,4,5-trimethoxyphenyl)-1,3-oxazolidin-5-yl]methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[[2-oxo-3-(3,4,5-trimethoxyphenyl)-1,3-oxazolidin-5-yl]methyl]urea is COc1cc(N2CC(CNC(=O)Nc3ccc4c(c3)OCO4)OC2=O)cc(OC)c1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[[2-oxo-3-(3,4,5-trimethoxyphenyl)-1,3-oxazolidin-5-yl]methyl]urea?
The InChIKey is UOGBLNLCAUGTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O8/c1-27-17-7-13(8-18(28-2)19(17)29-3)24-10-14(32-21(24)26)9-22-20(25)23-12-4-5-15-16(6-12)31-11-30-15/h4-8,14H,9-11H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[[2-oxo-3-(3,4,5-trimethoxyphenyl)-1,3-oxazolidin-5-yl]methyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[[2-oxo-3-(3,4,5-trimethoxyphenyl)-1,3-oxazolidin-5-yl]methyl]urea has a molecular weight of 445.43 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[[2-oxo-3-(3,4,5-trimethoxyphenyl)-1,3-oxazolidin-5-yl]methyl]urea is sourced from PubChem (CID 16923325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).