1,3-benzodioxol-5-ylmethyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium

C21H26N3O4+ — CID 8924585

IUPAC1,3-benzodioxol-5-ylmethyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
SMILESCCc1ccccc1NC(=O)CNC(=O)C[NH+](C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H25N3O4/c1-3-16-6-4-5-7-17(16)23-20(25)11-22-21(26)13-24(2)12-15-8-9-18-19(10-15)28-14-27-18/h4-10H,3,11-14H2,1-2H3,(H,22,26)(H,23,25)/p+1
InChIKeyWFQQIDCBHWKGHL-UHFFFAOYSA-O
MW384.46 g/mol
LogP0.75
Rot. Bonds8

About 1,3-benzodioxol-5-ylmethyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium

1,3-benzodioxol-5-ylmethyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium (PubChem CID 8924585) has the molecular formula C21H26N3O4+ and a molecular weight of 384.46 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
PubChem CID8924585
Molecular FormulaC21H26N3O4+
Molecular Weight384.46 g/mol
Exact Mass384.19
IUPAC Name1,3-benzodioxol-5-ylmethyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
SMILESCCc1ccccc1NC(=O)CNC(=O)C[NH+](C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H25N3O4/c1-3-16-6-4-5-7-17(16)23-20(25)11-22-21(26)13-24(2)12-15-8-9-18-19(10-15)28-14-27-18/h4-10H,3,11-14H2,1-2H3,(H,22,26)(H,23,25)/p+1
InChIKeyWFQQIDCBHWKGHL-UHFFFAOYSA-O
XLogP0.75
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-ylmethyl-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 8747988
(4-ethoxyphenyl)methyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 8695083
1,3-benzodioxol-5-ylmethyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 8746243
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-ethylphenyl)propanediamide
CID 108947205
2-(1,3-benzodioxol-5-yl)-N-[2-(ethylaminomethyl)phenyl]acetamide
CID 119439603
1,3-benzodioxol-5-ylmethyl-methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]azanium
CID 8746882
1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8745377
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium
CID 8794472
2-(1,3-benzodioxol-5-yl)-N-[2-(ethylaminomethyl)phenyl]acetamide;hydrochloride
CID 119439602
1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 8745956
1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium
CID 8924878
1,3-benzodioxol-5-ylmethyl-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-methylazanium
CID 8747978

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium (CID 8924585) is 1,3-benzodioxol-5-ylmethyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium is CCc1ccccc1NC(=O)CNC(=O)C[NH+](C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium?
The InChIKey is WFQQIDCBHWKGHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O4/c1-3-16-6-4-5-7-17(16)23-20(25)11-22-21(26)13-24(2)12-15-8-9-18-19(10-15)28-14-27-18/h4-10H,3,11-14H2,1-2H3,(H,22,26)(H,23,25)/p+1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium?
1,3-benzodioxol-5-ylmethyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium has a molecular weight of 384.46 g/mol, XLogP of 0.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8924585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).