ethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide

C18H36FN3O2 — CID 165399364

IUPACethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide
SMILESCC.CC.CC.CN(CCCO)Cc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C12H18FN3O2.3C2H6/c1-16(5-2-6-17)8-10-4-3-9(7-11(10)13)12(14)15-18;3*1-2/h3-4,7,17-18H,2,5-6,8H2,1H3,(H2,14,15);3*1-2H3
InChIKeyIPTGCUJCYFEQKD-UHFFFAOYSA-N
MW345.50 g/mol
LogP3.81
Rot. Bonds6

About ethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide

ethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide (PubChem CID 165399364) has the molecular formula C18H36FN3O2 and a molecular weight of 345.50 g/mol. Its IUPAC name is ethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Nameethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide
PubChem CID165399364
Molecular FormulaC18H36FN3O2
Molecular Weight345.50 g/mol
Exact Mass345.28
IUPAC Nameethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide
SMILESCC.CC.CC.CN(CCCO)Cc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C12H18FN3O2.3C2H6/c1-16(5-2-6-17)8-10-4-3-9(7-11(10)13)12(14)15-18;3*1-2/h3-4,7,17-18H,2,5-6,8H2,1H3,(H2,14,15);3*1-2H3
InChIKeyIPTGCUJCYFEQKD-UHFFFAOYSA-N
XLogP3.81
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.50
LogP ≤ 53.81
H-Bond Donors ≤ 53
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

3-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzenecarboximidamide
CID 107200217
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
4-[[3-(dimethylamino)propyl-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482608
3-fluoro-N'-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide
CID 76912514
4-[[butan-2-yl(butyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76912069
3-fluoro-N'-hydroxy-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide
CID 77009486
4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 79379614
4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 113468697
3-fluoro-N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]benzenecarboximidamide
CID 107853275
tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]-2-methylpropanoate
CID 87091053
3-[(2-fluorophenyl)methyl-methylamino]propan-1-ol
CID 60674294
tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate
CID 87091036

Frequently Asked Questions

What is the IUPAC name of ethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of ethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide (CID 165399364) is ethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for ethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for ethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide is CC.CC.CC.CN(CCCO)Cc1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of ethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide?
The InChIKey is IPTGCUJCYFEQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O2.3C2H6/c1-16(5-2-6-17)8-10-4-3-9(7-11(10)13)12(14)15-18;3*1-2/h3-4,7,17-18H,2,5-6,8H2,1H3,(H2,14,15);3*1-2H3.
What are the key properties of ethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide?
ethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide has a molecular weight of 345.50 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 165399364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).