2-amino-2-aminooxy-2-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanol

C22H22F4N4O4 — CID 68521110

IUPAC2-amino-2-aminooxy-2-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanol
SMILESNOC(N)(CO)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1
InChIInChI=1S/C22H22F4N4O4/c23-20(24)32-18-7-6-17(10-19(18)33-21(25)26)30(12-14-3-2-8-29-11-14)16-5-1-4-15(9-16)22(27,13-31)34-28/h1-11,20-21,31H,12-13,27-28H2
InChIKeyDUAYTXRECVEYHJ-UHFFFAOYSA-N
MW482.43 g/mol
LogP3.62
Rot. Bonds11

About 2-amino-2-aminooxy-2-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanol

2-amino-2-aminooxy-2-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanol (PubChem CID 68521110) has the molecular formula C22H22F4N4O4 and a molecular weight of 482.43 g/mol. Its IUPAC name is 2-amino-2-aminooxy-2-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanol.

Molecular Properties

Compound Name2-amino-2-aminooxy-2-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanol
PubChem CID68521110
Molecular FormulaC22H22F4N4O4
Molecular Weight482.43 g/mol
Exact Mass482.16
IUPAC Name2-amino-2-aminooxy-2-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanol
SMILESNOC(N)(CO)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1
InChIInChI=1S/C22H22F4N4O4/c23-20(24)32-18-7-6-17(10-19(18)33-21(25)26)30(12-14-3-2-8-29-11-14)16-5-1-4-15(9-16)22(27,13-31)34-28/h1-11,20-21,31H,12-13,27-28H2
InChIKeyDUAYTXRECVEYHJ-UHFFFAOYSA-N
XLogP3.62
TPSA116.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-2-aminooxy-2-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 68572631
1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone
CID 162260289
1-[5-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]-3-pyridinyl]ethanone
CID 59179208
3-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid;4-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68523854
3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[3-(1-tritylpyrazol-3-yl)phenyl]aniline
CID 68551398
4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 91100208
4-[3-(difluoromethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59178994
4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-1,2-dihydropyrazol-3-one
CID 143922495
3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]aniline
CID 42639303
3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68950967
tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 90710548
N-[2-[tert-butyl(dimethyl)silyl]oxy-3,4-difluorocyclohexa-1,3-dien-1-yl]-3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline
CID 173094432

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-aminooxy-2-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanol?
The IUPAC name of 2-amino-2-aminooxy-2-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanol (CID 68521110) is 2-amino-2-aminooxy-2-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanol.
What is the SMILES notation for 2-amino-2-aminooxy-2-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanol?
The canonical SMILES for 2-amino-2-aminooxy-2-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanol is NOC(N)(CO)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1.
What is the InChIKey of 2-amino-2-aminooxy-2-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanol?
The InChIKey is DUAYTXRECVEYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O4/c23-20(24)32-18-7-6-17(10-19(18)33-21(25)26)30(12-14-3-2-8-29-11-14)16-5-1-4-15(9-16)22(27,13-31)34-28/h1-11,20-21,31H,12-13,27-28H2.
What are the key properties of 2-amino-2-aminooxy-2-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanol?
2-amino-2-aminooxy-2-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanol has a molecular weight of 482.43 g/mol, XLogP of 3.62, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-aminooxy-2-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanol is sourced from PubChem (CID 68521110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).