[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium

C19H23N2O5+ — CID 2698891

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)CC(=O)Nc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C19H22N2O5/c1-21(10-13-4-6-15(23-2)17(8-13)24-3)11-19(22)20-14-5-7-16-18(9-14)26-12-25-16/h4-9H,10-12H2,1-3H3,(H,20,22)/p+1
InChIKeyPQEULPBOPWLMHJ-UHFFFAOYSA-O
MW359.40 g/mol
LogP1.09
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium (PubChem CID 2698891) has the molecular formula C19H23N2O5+ and a molecular weight of 359.40 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
PubChem CID2698891
Molecular FormulaC19H23N2O5+
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)CC(=O)Nc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C19H22N2O5/c1-21(10-13-4-6-15(23-2)17(8-13)24-3)11-19(22)20-14-5-7-16-18(9-14)26-12-25-16/h4-9H,10-12H2,1-3H3,(H,20,22)/p+1
InChIKeyPQEULPBOPWLMHJ-UHFFFAOYSA-O
XLogP1.09
TPSA70.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8745377
(3,4-dimethoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2657497
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699478
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
1,3-benzodioxol-5-ylmethyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 8746696
[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 9252029
1,3-benzodioxol-5-ylmethyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium
CID 8746156
1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium
CID 8748286
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2657509
N'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 2291128

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium (CID 2698891) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium is COc1ccc(C[NH+](C)CC(=O)Nc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium?
The InChIKey is PQEULPBOPWLMHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N2O5/c1-21(10-13-4-6-15(23-2)17(8-13)24-3)11-19(22)20-14-5-7-16-18(9-14)26-12-25-16/h4-9H,10-12H2,1-3H3,(H,20,22)/p+1.
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium has a molecular weight of 359.40 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 2698891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).