N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazole-5-carboxamide

C20H18N2O6 — CID 22548193

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)on2)cc1OC
InChIInChI=1S/C20H18N2O6/c1-24-15-6-4-13(8-17(15)25-2)14-9-19(28-22-14)20(23)21-10-12-3-5-16-18(7-12)27-11-26-16/h3-9H,10-11H2,1-2H3,(H,21,23)
InChIKeyVBSRHDLVAHMEIY-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.02
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazole-5-carboxamide (PubChem CID 22548193) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazole-5-carboxamide
PubChem CID22548193
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)on2)cc1OC
InChIInChI=1S/C20H18N2O6/c1-24-15-6-4-13(8-17(15)25-2)14-9-19(28-22-14)20(23)21-10-12-3-5-16-18(7-12)27-11-26-16/h3-9H,10-11H2,1-2H3,(H,21,23)
InChIKeyVBSRHDLVAHMEIY-UHFFFAOYSA-N
XLogP3.02
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 46476680
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole-4-carboxamide
CID 25058216
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
CID 90613624
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2436664
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide
CID 46066297
2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 2997355
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
CID 109022589
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3,4-dimethoxybenzamide
CID 110780516
2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone
CID 110824956
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38156799

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazole-5-carboxamide (CID 22548193) is N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazole-5-carboxamide is COc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)on2)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazole-5-carboxamide?
The InChIKey is VBSRHDLVAHMEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-24-15-6-4-13(8-17(15)25-2)14-9-19(28-22-14)20(23)21-10-12-3-5-16-18(7-12)27-11-26-16/h3-9H,10-11H2,1-2H3,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazole-5-carboxamide has a molecular weight of 382.37 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 22548193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).