[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C16H22F2N3O4+ — CID 8906545

IUPAC[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC[NH+](CC(=O)Nc1ccc2c(c1)OC(F)(F)O2)CC(=O)NC(C)C
InChIInChI=1S/C16H21F2N3O4/c1-4-21(8-14(22)19-10(2)3)9-15(23)20-11-5-6-12-13(7-11)25-16(17,18)24-12/h5-7,10H,4,8-9H2,1-3H3,(H,19,22)(H,20,23)/p+1
InChIKeyINDXFNDZZLOLAU-UHFFFAOYSA-O
MW358.37 g/mol
LogP0.38
Rot. Bonds7

About [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 8906545) has the molecular formula C16H22F2N3O4+ and a molecular weight of 358.37 g/mol. Its IUPAC name is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

Compound Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
PubChem CID8906545
Molecular FormulaC16H22F2N3O4+
Molecular Weight358.37 g/mol
Exact Mass358.16
IUPAC Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC[NH+](CC(=O)Nc1ccc2c(c1)OC(F)(F)O2)CC(=O)NC(C)C
InChIInChI=1S/C16H21F2N3O4/c1-4-21(8-14(22)19-10(2)3)9-15(23)20-11-5-6-12-13(7-11)25-16(17,18)24-12/h5-7,10H,4,8-9H2,1-3H3,(H,19,22)(H,20,23)/p+1
InChIKeyINDXFNDZZLOLAU-UHFFFAOYSA-O
XLogP0.38
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 8906546
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8799716
[2-(diethylamino)-2-oxoethyl]-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylazanium
CID 8692624
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride
CID 119693705
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid
CID 61185302
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-thiophen-2-ylethylamino)acetamide
CID 112769583
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
CID 7999044
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8907084
(2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
CID 78971830
2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 2461345
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide
CID 24702400

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 8906545) is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.
What is the SMILES notation for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The canonical SMILES for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is CC[NH+](CC(=O)Nc1ccc2c(c1)OC(F)(F)O2)CC(=O)NC(C)C.
What is the InChIKey of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The InChIKey is INDXFNDZZLOLAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21F2N3O4/c1-4-21(8-14(22)19-10(2)3)9-15(23)20-11-5-6-12-13(7-11)25-16(17,18)24-12/h5-7,10H,4,8-9H2,1-3H3,(H,19,22)(H,20,23)/p+1.
What are the key properties of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 358.37 g/mol, XLogP of 0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 8906545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).