1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium

C19H23N2O3+ — CID 8745377

IUPAC1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1ccc(NC(=O)C[NH+](C)Cc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C19H22N2O3/c1-13-4-6-16(8-14(13)2)20-19(22)11-21(3)10-15-5-7-17-18(9-15)24-12-23-17/h4-9H,10-12H2,1-3H3,(H,20,22)/p+1
InChIKeyDPFFLEVDSQTLIF-UHFFFAOYSA-O
MW327.40 g/mol
LogP1.69
Rot. Bonds5

About 1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium

1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium (PubChem CID 8745377) has the molecular formula C19H23N2O3+ and a molecular weight of 327.40 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
PubChem CID8745377
Molecular FormulaC19H23N2O3+
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1ccc(NC(=O)C[NH+](C)Cc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C19H22N2O3/c1-13-4-6-16(8-14(13)2)20-19(22)11-21(3)10-15-5-7-17-18(9-15)24-12-23-17/h4-9H,10-12H2,1-3H3,(H,20,22)/p+1
InChIKeyDPFFLEVDSQTLIF-UHFFFAOYSA-O
XLogP1.69
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2698891
1,3-benzodioxol-5-ylmethyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium
CID 8746156
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699478
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-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium
CID 8748286
1,3-benzodioxol-5-ylmethyl-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 8747988
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium
CID 9057833
N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide
CID 109035569
1,3-benzodioxol-5-ylmethyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8745876

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium (CID 8745377) is 1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium is Cc1ccc(NC(=O)C[NH+](C)Cc2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is DPFFLEVDSQTLIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N2O3/c1-13-4-6-16(8-14(13)2)20-19(22)11-21(3)10-15-5-7-17-18(9-15)24-12-23-17/h4-9H,10-12H2,1-3H3,(H,20,22)/p+1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium?
1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 327.40 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8745377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).