3,5-difluoro-N'-hydroxy-4-[[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]methyl]benzenecarboximidamide

C15H23F2N3O2 — CID 91169954

IUPAC3,5-difluoro-N'-hydroxy-4-[[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]methyl]benzenecarboximidamide
SMILESCN(CCOC(C)(C)C)Cc1c(F)cc(C(N)=NO)cc1F
InChIInChI=1S/C15H23F2N3O2/c1-15(2,3)22-6-5-20(4)9-11-12(16)7-10(8-13(11)17)14(18)19-21/h7-8,21H,5-6,9H2,1-4H3,(H2,18,19)
InChIKeyONLDSRMMQXXHTA-UHFFFAOYSA-N
MW315.36 g/mol
LogP2.31
Rot. Bonds6

About 3,5-difluoro-N'-hydroxy-4-[[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]methyl]benzenecarboximidamide

3,5-difluoro-N'-hydroxy-4-[[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]methyl]benzenecarboximidamide (PubChem CID 91169954) has the molecular formula C15H23F2N3O2 and a molecular weight of 315.36 g/mol. Its IUPAC name is 3,5-difluoro-N'-hydroxy-4-[[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3,5-difluoro-N'-hydroxy-4-[[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]methyl]benzenecarboximidamide
PubChem CID91169954
Molecular FormulaC15H23F2N3O2
Molecular Weight315.36 g/mol
Exact Mass315.18
IUPAC Name3,5-difluoro-N'-hydroxy-4-[[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]methyl]benzenecarboximidamide
SMILESCN(CCOC(C)(C)C)Cc1c(F)cc(C(N)=NO)cc1F
InChIInChI=1S/C15H23F2N3O2/c1-15(2,3)22-6-5-20(4)9-11-12(16)7-10(8-13(11)17)14(18)19-21/h7-8,21H,5-6,9H2,1-4H3,(H2,18,19)
InChIKeyONLDSRMMQXXHTA-UHFFFAOYSA-N
XLogP2.31
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]-2-methylpropanoate
CID 87091053
tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate
CID 87091036
ethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide
CID 165399364
tert-butyl 2-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]butanoate
CID 88577201
tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]butanoate
CID 87091048
N'-hydroxy-3-[[2-methoxyethyl(methyl)amino]methyl]benzenecarboximidamide
CID 55135155
N'-hydroxy-4-[[2-methoxyethyl(methyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114482519
3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarboximidamide
CID 81286690
3,5-difluoro-4-hexoxy-N'-hydroxybenzenecarboximidamide
CID 81285934
3-fluoro-N'-hydroxy-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide
CID 81055754
N'-hydroxy-4-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]benzenecarboximidamide
CID 61298660
3-fluoro-N'-hydroxy-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide
CID 43128405

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N'-hydroxy-4-[[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]methyl]benzenecarboximidamide?
The IUPAC name of 3,5-difluoro-N'-hydroxy-4-[[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]methyl]benzenecarboximidamide (CID 91169954) is 3,5-difluoro-N'-hydroxy-4-[[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3,5-difluoro-N'-hydroxy-4-[[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3,5-difluoro-N'-hydroxy-4-[[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]methyl]benzenecarboximidamide is CN(CCOC(C)(C)C)Cc1c(F)cc(C(N)=NO)cc1F.
What is the InChIKey of 3,5-difluoro-N'-hydroxy-4-[[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]methyl]benzenecarboximidamide?
The InChIKey is ONLDSRMMQXXHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3O2/c1-15(2,3)22-6-5-20(4)9-11-12(16)7-10(8-13(11)17)14(18)19-21/h7-8,21H,5-6,9H2,1-4H3,(H2,18,19).
What are the key properties of 3,5-difluoro-N'-hydroxy-4-[[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]methyl]benzenecarboximidamide?
3,5-difluoro-N'-hydroxy-4-[[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]methyl]benzenecarboximidamide has a molecular weight of 315.36 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N'-hydroxy-4-[[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 91169954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).