4-(3,4-dimethylpiperazin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide

C13H19FN4O — CID 77000724

IUPAC4-(3,4-dimethylpiperazin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCC1CN(c2ccc(C(N)=NO)cc2F)CCN1C
InChIInChI=1S/C13H19FN4O/c1-9-8-18(6-5-17(9)2)12-4-3-10(7-11(12)14)13(15)16-19/h3-4,7,9,19H,5-6,8H2,1-2H3,(H2,15,16)
InChIKeyVVDDTSNKBAKXIT-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.06
Rot. Bonds2

About 4-(3,4-dimethylpiperazin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide

4-(3,4-dimethylpiperazin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 77000724) has the molecular formula C13H19FN4O and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-(3,4-dimethylpiperazin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-(3,4-dimethylpiperazin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID77000724
Molecular FormulaC13H19FN4O
Molecular Weight266.32 g/mol
Exact Mass266.15
IUPAC Name4-(3,4-dimethylpiperazin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCC1CN(c2ccc(C(N)=NO)cc2F)CCN1C
InChIInChI=1S/C13H19FN4O/c1-9-8-18(6-5-17(9)2)12-4-3-10(7-11(12)14)13(15)16-19/h3-4,7,9,19H,5-6,8H2,1-2H3,(H2,15,16)
InChIKeyVVDDTSNKBAKXIT-UHFFFAOYSA-N
XLogP1.06
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.06
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

3-fluoro-N'-hydroxy-4-(3-methylpyrrolidin-1-yl)benzenecarboximidamide
CID 61226785
3-fluoro-N'-hydroxy-4-(4-methylpiperazin-1-yl)benzenecarboximidamide
CID 43658121
4-(2,6-dimethylthiomorpholin-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77020685
3-fluoro-N'-hydroxy-4-pyrrolidin-1-ylbenzenecarboximidamide
CID 43658117
3-fluoro-N'-hydroxy-4-(2-methylpiperidin-1-yl)benzenecarboximidamide
CID 43658120
4-(4-ethylpiperidin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 61421396
3-fluoro-N'-hydroxy-4-piperazin-1-ylbenzenecarboximidamide
CID 88870309
3-fluoro-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 77024723
3-fluoro-N'-hydroxy-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide
CID 76910257
3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 77135914
3-fluoro-N'-hydroxy-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide
CID 76948985
4-(3,4-dimethylpiperazin-1-yl)-3-fluorobenzaldehyde
CID 63609216

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylpiperazin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-(3,4-dimethylpiperazin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 77000724) is 4-(3,4-dimethylpiperazin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-(3,4-dimethylpiperazin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-(3,4-dimethylpiperazin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide is CC1CN(c2ccc(C(N)=NO)cc2F)CCN1C.
What is the InChIKey of 4-(3,4-dimethylpiperazin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is VVDDTSNKBAKXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O/c1-9-8-18(6-5-17(9)2)12-4-3-10(7-11(12)14)13(15)16-19/h3-4,7,9,19H,5-6,8H2,1-2H3,(H2,15,16).
What are the key properties of 4-(3,4-dimethylpiperazin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide?
4-(3,4-dimethylpiperazin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 266.32 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylpiperazin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77000724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).