3-fluoro-N'-hydroxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzenecarboximidamide

C14H21FN4O2 — CID 43592111

IUPAC3-fluoro-N'-hydroxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzenecarboximidamide
SMILESN/C(=N\O)c1ccc(CN2CCN(CCO)CC2)c(F)c1
InChIInChI=1S/C14H21FN4O2/c15-13-9-11(14(16)17-21)1-2-12(13)10-19-5-3-18(4-6-19)7-8-20/h1-2,9,20-21H,3-8,10H2,(H2,16,17)
InChIKeyUPWDXWPPQPFDBO-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.03
Rot. Bonds5

About 3-fluoro-N'-hydroxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzenecarboximidamide (PubChem CID 43592111) has the molecular formula C14H21FN4O2 and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzenecarboximidamide
PubChem CID43592111
Molecular FormulaC14H21FN4O2
Molecular Weight296.35 g/mol
Exact Mass296.16
IUPAC Name3-fluoro-N'-hydroxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzenecarboximidamide
SMILESN/C(=N\O)c1ccc(CN2CCN(CCO)CC2)c(F)c1
InChIInChI=1S/C14H21FN4O2/c15-13-9-11(14(16)17-21)1-2-12(13)10-19-5-3-18(4-6-19)7-8-20/h1-2,9,20-21H,3-8,10H2,(H2,16,17)
InChIKeyUPWDXWPPQPFDBO-UHFFFAOYSA-N
XLogP0.03
TPSA85.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N'-hydroxy-3-(morpholin-4-ylmethyl)benzene-1-carboximidamide
CID 24694925
N'-hydroxy-3-(morpholin-4-ylmethyl)benzenecarboximidamide
CID 57368830
N-hydroxy-4-(morpholinomethyl)benzamidine
CID 16772099
3,5-difluoro-N'-hydroxy-4-[[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]methyl]benzenecarboximidamide
CID 91169954
3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide
CID 165399365
3-fluoro-N'-hydroxy-4-[(3-methylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24693205
3-fluoro-N'-hydroxy-4-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 24694417
3-fluoro-N'-hydroxy-4-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 24695510
3-fluoro-N'-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24696776
4-[(2,6-Dimethylmorpholin-4-yl)methyl]-3-fluorobenzenecarboximidamide
CID 24697547
3-fluoro-N'-hydroxy-4-[(4-propylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 24697594
4-[(2,6-dimethylmorpholin-4-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 24699037

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzenecarboximidamide (CID 43592111) is 3-fluoro-N'-hydroxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzenecarboximidamide is N/C(=N\O)c1ccc(CN2CCN(CCO)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is UPWDXWPPQPFDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O2/c15-13-9-11(14(16)17-21)1-2-12(13)10-19-5-3-18(4-6-19)7-8-20/h1-2,9,20-21H,3-8,10H2,(H2,16,17).
What are the key properties of 3-fluoro-N'-hydroxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 296.35 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 43592111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).