[2-(2-chloroanilino)-2-oxoethyl]-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylazanium

C21H25ClN3O4+ — CID 8843193

IUPAC[2-(2-chloroanilino)-2-oxoethyl]-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylazanium
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)C[NH+](C)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C21H24ClN3O4/c1-24(12-20(26)23-17-8-4-3-7-16(17)22)13-21(27)25(2)11-15-14-28-18-9-5-6-10-19(18)29-15/h3-10,15H,11-14H2,1-2H3,(H,23,26)/p+1/t15-/m0/s1
InChIKeyYQXLDODRFJQUNT-HNNXBMFYSA-O
MW418.90 g/mol
LogP1.09
Rot. Bonds7

About [2-(2-chloroanilino)-2-oxoethyl]-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylazanium

[2-(2-chloroanilino)-2-oxoethyl]-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylazanium (PubChem CID 8843193) has the molecular formula C21H25ClN3O4+ and a molecular weight of 418.90 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl]-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl]-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylazanium
PubChem CID8843193
Molecular FormulaC21H25ClN3O4+
Molecular Weight418.90 g/mol
Exact Mass418.15
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl]-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylazanium
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)C[NH+](C)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C21H24ClN3O4/c1-24(12-20(26)23-17-8-4-3-7-16(17)22)13-21(27)25(2)11-15-14-28-18-9-5-6-10-19(18)29-15/h3-10,15H,11-14H2,1-2H3,(H,23,26)/p+1/t15-/m0/s1
InChIKeyYQXLDODRFJQUNT-HNNXBMFYSA-O
XLogP1.09
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(2-chloroanilino)-2-oxoethyl]-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8913803
[2-(2-chloroanilino)-2-oxoethyl]-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylazanium
CID 9254777
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8553185
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
CID 64679217
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]azanium
CID 9348623
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8793706
2,5-dichloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 55329965
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 112792018
2-(2,4-dichlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 9438928
N-(5-chloro-2-fluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 46562309
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 94081997
2-benzamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 42905010

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylazanium (CID 8843193) is [2-(2-chloroanilino)-2-oxoethyl]-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl]-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl]-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylazanium is CN(C[C@H]1COc2ccccc2O1)C(=O)C[NH+](C)CC(=O)Nc1ccccc1Cl.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl]-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylazanium?
The InChIKey is YQXLDODRFJQUNT-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H24ClN3O4/c1-24(12-20(26)23-17-8-4-3-7-16(17)22)13-21(27)25(2)11-15-14-28-18-9-5-6-10-19(18)29-15/h3-10,15H,11-14H2,1-2H3,(H,23,26)/p+1/t15-/m0/s1.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl]-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylazanium?
[2-(2-chloroanilino)-2-oxoethyl]-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylazanium has a molecular weight of 418.90 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl]-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8843193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).