[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-benzyl-ethylazanium

C19H23N2O3+ — CID 8541323

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-benzyl-ethylazanium
SMILESCC[NH+](CC(=O)NCc1ccc2c(c1)OCO2)Cc1ccccc1
InChIInChI=1S/C19H22N2O3/c1-2-21(12-15-6-4-3-5-7-15)13-19(22)20-11-16-8-9-17-18(10-16)24-14-23-17/h3-10H,2,11-14H2,1H3,(H,20,22)/p+1
InChIKeyJWJLCXSJZRBDGN-UHFFFAOYSA-O
MW327.40 g/mol
LogP1.14
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-benzyl-ethylazanium

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-benzyl-ethylazanium (PubChem CID 8541323) has the molecular formula C19H23N2O3+ and a molecular weight of 327.40 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-benzyl-ethylazanium.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-benzyl-ethylazanium
PubChem CID8541323
Molecular FormulaC19H23N2O3+
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-benzyl-ethylazanium
SMILESCC[NH+](CC(=O)NCc1ccc2c(c1)OCO2)Cc1ccccc1
InChIInChI=1S/C19H22N2O3/c1-2-21(12-15-6-4-3-5-7-15)13-19(22)20-11-16-8-9-17-18(10-16)24-14-23-17/h3-10H,2,11-14H2,1H3,(H,20,22)/p+1
InChIKeyJWJLCXSJZRBDGN-UHFFFAOYSA-O
XLogP1.14
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(N-benzylanilino)acetamide
CID 108998861
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028611
2-[acetyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161193
1,3-benzodioxol-5-ylmethyl-benzyl-[[5-(propylcarbamoyl)furan-2-yl]methyl]azanium
CID 7271455
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-ethylphenyl)propanediamide
CID 108947205
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-benzylacetamide;hydroiodide
CID 111845784
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
CID 84867168
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide
CID 108998826
2-[acetyl(1-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161974

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-benzyl-ethylazanium?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-benzyl-ethylazanium (CID 8541323) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-benzyl-ethylazanium.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-benzyl-ethylazanium?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-benzyl-ethylazanium is CC[NH+](CC(=O)NCc1ccc2c(c1)OCO2)Cc1ccccc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-benzyl-ethylazanium?
The InChIKey is JWJLCXSJZRBDGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N2O3/c1-2-21(12-15-6-4-3-5-7-15)13-19(22)20-11-16-8-9-17-18(10-16)24-14-23-17/h3-10H,2,11-14H2,1H3,(H,20,22)/p+1.
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-benzyl-ethylazanium?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-benzyl-ethylazanium has a molecular weight of 327.40 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-benzyl-ethylazanium is sourced from PubChem (CID 8541323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).