[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

C22H28N3O4+ — CID 9339538

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCc1cc(C)c(NC(=O)C[NH+](C)CC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C22H27N3O4/c1-14-9-15(2)22(16(3)10-14)24-21(27)13-25(4)12-20(26)23-17-5-6-18-19(11-17)29-8-7-28-18/h5-6,9-11H,7-8,12-13H2,1-4H3,(H,23,26)(H,24,27)/p+1
InChIKeyPMRRPQPUQYZGMR-UHFFFAOYSA-O
MW398.48 g/mol
LogP1.47
Rot. Bonds6

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (PubChem CID 9339538) has the molecular formula C22H28N3O4+ and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
PubChem CID9339538
Molecular FormulaC22H28N3O4+
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCc1cc(C)c(NC(=O)C[NH+](C)CC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C22H27N3O4/c1-14-9-15(2)22(16(3)10-14)24-21(27)13-25(4)12-20(26)23-17-5-6-18-19(11-17)29-8-7-28-18/h5-6,9-11H,7-8,12-13H2,1-4H3,(H,23,26)(H,24,27)/p+1
InChIKeyPMRRPQPUQYZGMR-UHFFFAOYSA-O
XLogP1.47
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium 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

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9338752
2-(2-chloro-4,6-dimethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 42125199
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982114
[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339260
N'-(2-chloro-4,6-dimethylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 108987161
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
CID 53335085
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,6-dimethylphenyl)oxamide
CID 45000357
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]-N-methylacetamide
CID 8771944
[2-(2,6-diethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339145
1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8745377

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (CID 9339538) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is Cc1cc(C)c(NC(=O)C[NH+](C)CC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The InChIKey is PMRRPQPUQYZGMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O4/c1-14-9-15(2)22(16(3)10-14)24-21(27)13-25(4)12-20(26)23-17-5-6-18-19(11-17)29-8-7-28-18/h5-6,9-11H,7-8,12-13H2,1-4H3,(H,23,26)(H,24,27)/p+1.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium has a molecular weight of 398.48 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is sourced from PubChem (CID 9339538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).