[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium

C16H20F2N3O6+ — CID 8799716

IUPAC[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
SMILESCCOC(=O)NC(=O)C[NH+](CC)CC(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H19F2N3O6/c1-3-21(9-14(23)20-15(24)25-4-2)8-13(22)19-10-5-6-11-12(7-10)27-16(17,18)26-11/h5-7H,3-4,8-9H2,1-2H3,(H,19,22)(H,20,23,24)/p+1
InChIKeyYWPVOYMOMRNTDW-UHFFFAOYSA-O
MW388.35 g/mol
LogP0.12
Rot. Bonds7

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

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium (PubChem CID 8799716) has the molecular formula C16H20F2N3O6+ and a molecular weight of 388.35 g/mol. Its IUPAC name is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium.

Molecular Properties

Compound Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
PubChem CID8799716
Molecular FormulaC16H20F2N3O6+
Molecular Weight388.35 g/mol
Exact Mass388.13
IUPAC Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
SMILESCCOC(=O)NC(=O)C[NH+](CC)CC(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H19F2N3O6/c1-3-21(9-14(23)20-15(24)25-4-2)8-13(22)19-10-5-6-11-12(7-10)27-16(17,18)26-11/h5-7H,3-4,8-9H2,1-2H3,(H,19,22)(H,20,23,24)/p+1
InChIKeyYWPVOYMOMRNTDW-UHFFFAOYSA-O
XLogP0.12
TPSA107.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8906545
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8904864
[2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8905153
[2-(diethylamino)-2-oxoethyl]-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylazanium
CID 8692624
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
[2-(4-butylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8905371
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7273738
[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8905347
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
CID 7999044
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride
CID 119693705
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] but-2-enoate
CID 3886925
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8610417

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
The IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium (CID 8799716) is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium.
What is the SMILES notation for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
The canonical SMILES for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium is CCOC(=O)NC(=O)C[NH+](CC)CC(=O)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
The InChIKey is YWPVOYMOMRNTDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19F2N3O6/c1-3-21(9-14(23)20-15(24)25-4-2)8-13(22)19-10-5-6-11-12(7-10)27-16(17,18)26-11/h5-7H,3-4,8-9H2,1-2H3,(H,19,22)(H,20,23,24)/p+1.
What are the key properties of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium has a molecular weight of 388.35 g/mol, XLogP of 0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium is sourced from PubChem (CID 8799716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).