1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium

C21H27N2O6+ — CID 8924878

IUPAC1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium
SMILESCOc1cc(CNC(=O)C[NH+](C)Cc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C21H26N2O6/c1-23(11-14-5-6-16-17(7-14)29-13-28-16)12-20(24)22-10-15-8-18(25-2)21(27-4)19(9-15)26-3/h5-9H,10-13H2,1-4H3,(H,22,24)/p+1
InChIKeyGOHIGIADEGNUOX-UHFFFAOYSA-O
MW403.46 g/mol
LogP0.77
Rot. Bonds9

About 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium

1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium (PubChem CID 8924878) has the molecular formula C21H27N2O6+ and a molecular weight of 403.46 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium
PubChem CID8924878
Molecular FormulaC21H27N2O6+
Molecular Weight403.46 g/mol
Exact Mass403.19
IUPAC Name1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium
SMILESCOc1cc(CNC(=O)C[NH+](C)Cc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C21H26N2O6/c1-23(11-14-5-6-16-17(7-14)29-13-28-16)12-20(24)22-10-15-8-18(25-2)21(27-4)19(9-15)26-3/h5-9H,10-13H2,1-4H3,(H,22,24)/p+1
InChIKeyGOHIGIADEGNUOX-UHFFFAOYSA-O
XLogP0.77
TPSA79.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium with MolForge

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2698891
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028611
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide
CID 109022696
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2826371
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2436664
1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8745377
1,3-benzodioxol-5-ylmethyl-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 8747988
1,3-benzodioxol-5-ylmethyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8745876
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 110767985
1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 8745956
1,3-benzodioxol-5-ylmethyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 8924585

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium (CID 8924878) is 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium is COc1cc(CNC(=O)C[NH+](C)Cc2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium?
The InChIKey is GOHIGIADEGNUOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O6/c1-23(11-14-5-6-16-17(7-14)29-13-28-16)12-20(24)22-10-15-8-18(25-2)21(27-4)19(9-15)26-3/h5-9H,10-13H2,1-4H3,(H,22,24)/p+1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium?
1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium has a molecular weight of 403.46 g/mol, XLogP of 0.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium is sourced from PubChem (CID 8924878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).