3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide

C21H25NO6 — CID 18121490

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25NO6/c1-24-17-12-19(26-3)18(25-2)11-15(17)13-22-21(23)7-5-14-4-6-16-20(10-14)28-9-8-27-16/h4,6,10-12H,5,7-9,13H2,1-3H3,(H,22,23)
InChIKeyXETYNHFRTAMKRA-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.73
Rot. Bonds8

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide (PubChem CID 18121490) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
PubChem CID18121490
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25NO6/c1-24-17-12-19(26-3)18(25-2)11-15(17)13-22-21(23)7-5-14-4-6-16-20(10-14)28-9-8-27-16/h4,6,10-12H,5,7-9,13H2,1-3H3,(H,22,23)
InChIKeyXETYNHFRTAMKRA-UHFFFAOYSA-N
XLogP2.73
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
3-(4-methylphenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 18121489
3-(3-bromo-4-methoxyphenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 46568198
3-(4-chlorophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 31948362
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropanamide
CID 53288864
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 41388522
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 118782597
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 18132676
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 91831785
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyacetamide
CID 31308040
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
CID 109022589
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]propanamide
CID 30542602

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide (CID 18121490) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide is COc1cc(OC)c(OC)cc1CNC(=O)CCc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide?
The InChIKey is XETYNHFRTAMKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-24-17-12-19(26-3)18(25-2)11-15(17)13-22-21(23)7-5-14-4-6-16-20(10-14)28-9-8-27-16/h4,6,10-12H,5,7-9,13H2,1-3H3,(H,22,23).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide has a molecular weight of 387.43 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 18121490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).