1,3-benzodioxol-5-ylmethyl-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium

C21H26N3O4+ — CID 8747988

IUPAC1,3-benzodioxol-5-ylmethyl-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
SMILESCc1cccc(C)c1NC(=O)CNC(=O)C[NH+](C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H25N3O4/c1-14-5-4-6-15(2)21(14)23-19(25)10-22-20(26)12-24(3)11-16-7-8-17-18(9-16)28-13-27-17/h4-9H,10-13H2,1-3H3,(H,22,26)(H,23,25)/p+1
InChIKeyTTWCMXIVJPFCQF-UHFFFAOYSA-O
MW384.46 g/mol
LogP0.80
Rot. Bonds7

About 1,3-benzodioxol-5-ylmethyl-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium

1,3-benzodioxol-5-ylmethyl-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium (PubChem CID 8747988) 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-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
PubChem CID8747988
Molecular FormulaC21H26N3O4+
Molecular Weight384.46 g/mol
Exact Mass384.19
IUPAC Name1,3-benzodioxol-5-ylmethyl-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
SMILESCc1cccc(C)c1NC(=O)CNC(=O)C[NH+](C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H25N3O4/c1-14-5-4-6-15(2)21(14)23-19(25)10-22-20(26)12-24(3)11-16-7-8-17-18(9-16)28-13-27-17/h4-9H,10-13H2,1-3H3,(H,22,26)(H,23,25)/p+1
InChIKeyTTWCMXIVJPFCQF-UHFFFAOYSA-O
XLogP0.80
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-ylmethyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 8924585
1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8745377
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)acetamide
CID 17397609
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-bromo-4-methylanilino)-2-oxoethyl]-methylazanium
CID 8747978
1,3-benzodioxol-5-ylmethyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 8746696
1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 8745956
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)acetamide
CID 113163276
[2-(cyclopropylamino)-2-oxoethyl]-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 9053607
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9038972
1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium
CID 8924878
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028611

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium (CID 8747988) is 1,3-benzodioxol-5-ylmethyl-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium is Cc1cccc(C)c1NC(=O)CNC(=O)C[NH+](C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium?
The InChIKey is TTWCMXIVJPFCQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O4/c1-14-5-4-6-15(2)21(14)23-19(25)10-22-20(26)12-24(3)11-16-7-8-17-18(9-16)28-13-27-17/h4-9H,10-13H2,1-3H3,(H,22,26)(H,23,25)/p+1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium?
1,3-benzodioxol-5-ylmethyl-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium has a molecular weight of 384.46 g/mol, XLogP of 0.80, 7 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-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8747988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).