[2-(diethylamino)-2-oxoethyl]-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylazanium

C16H22F2N3O4+ — CID 8692624

IUPAC[2-(diethylamino)-2-oxoethyl]-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylazanium
SMILESCCN(CC)C(=O)C[NH+](C)CC(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H21F2N3O4/c1-4-21(5-2)15(23)10-20(3)9-14(22)19-11-6-7-12-13(8-11)25-16(17,18)24-12/h6-8H,4-5,9-10H2,1-3H3,(H,19,22)/p+1
InChIKeyICIKCKVLLYCYHQ-UHFFFAOYSA-O
MW358.37 g/mol
LogP0.33
Rot. Bonds7

About [2-(diethylamino)-2-oxoethyl]-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylazanium

[2-(diethylamino)-2-oxoethyl]-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylazanium (PubChem CID 8692624) has the molecular formula C16H22F2N3O4+ and a molecular weight of 358.37 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl]-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl]-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylazanium
PubChem CID8692624
Molecular FormulaC16H22F2N3O4+
Molecular Weight358.37 g/mol
Exact Mass358.16
IUPAC Name[2-(diethylamino)-2-oxoethyl]-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylazanium
SMILESCCN(CC)C(=O)C[NH+](C)CC(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H21F2N3O4/c1-4-21(5-2)15(23)10-20(3)9-14(22)19-11-6-7-12-13(8-11)25-16(17,18)24-12/h6-8H,4-5,9-10H2,1-3H3,(H,19,22)/p+1
InChIKeyICIKCKVLLYCYHQ-UHFFFAOYSA-O
XLogP0.33
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(diethylamino)-2-oxoethyl]-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
CID 7999044
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8906545
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8799716
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 8906546
[2-(diethylamino)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366798
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[2-(diethylamino)-2-oxoethyl]-methylazanium
CID 8692666
6-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)hexanamide
CID 24691510
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride
CID 119693705
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2425975
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250391
[2-(diethylamino)-2-oxoethyl]-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium
CID 8692370

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl]-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(diethylamino)-2-oxoethyl]-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylazanium (CID 8692624) is [2-(diethylamino)-2-oxoethyl]-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl]-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl]-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylazanium is CCN(CC)C(=O)C[NH+](C)CC(=O)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl]-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylazanium?
The InChIKey is ICIKCKVLLYCYHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21F2N3O4/c1-4-21(5-2)15(23)10-20(3)9-14(22)19-11-6-7-12-13(8-11)25-16(17,18)24-12/h6-8H,4-5,9-10H2,1-3H3,(H,19,22)/p+1.
What are the key properties of [2-(diethylamino)-2-oxoethyl]-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylazanium?
[2-(diethylamino)-2-oxoethyl]-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylazanium has a molecular weight of 358.37 g/mol, XLogP of 0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl]-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8692624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).