N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzenecarboximidamide

C15H21N3O2 — CID 107109376

IUPACN'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzenecarboximidamide
SMILESCc1cccc(/C(N)=N/O)c1N1C2CCC1CC(O)C2
InChIInChI=1S/C15H21N3O2/c1-9-3-2-4-13(15(16)17-20)14(9)18-10-5-6-11(18)8-12(19)7-10/h2-4,10-12,19-20H,5-8H2,1H3,(H2,16,17)
InChIKeyMZVSWRIAPILALA-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.58
Rot. Bonds2

About N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzenecarboximidamide

N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzenecarboximidamide (PubChem CID 107109376) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzenecarboximidamide
PubChem CID107109376
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC NameN'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzenecarboximidamide
SMILESCc1cccc(/C(N)=N/O)c1N1C2CCC1CC(O)C2
InChIInChI=1S/C15H21N3O2/c1-9-3-2-4-13(15(16)17-20)14(9)18-10-5-6-11(18)8-12(19)7-10/h2-4,10-12,19-20H,5-8H2,1H3,(H2,16,17)
InChIKeyMZVSWRIAPILALA-UHFFFAOYSA-N
XLogP1.58
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.58
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

N'-hydroxy-2-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzenecarboximidamide
CID 43331340
5-Fluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide
CID 63762577
3-Fluoro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide
CID 63764703
3-fluoro-N'-hydroxy-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide
CID 76952467
5-fluoro-N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide
CID 76952484
5-fluoro-N'-hydroxy-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 77004253
5-fluoro-N'-hydroxy-2-[2-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 77004335
5-fluoro-N'-hydroxy-2-(4-hydroxypiperidin-1-yl)benzenecarboximidamide
CID 77004494
5-fluoro-N'-hydroxy-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide
CID 77004515
2-fluoro-N'-hydroxy-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide
CID 79519250
2-fluoro-N'-hydroxy-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 79519257
2-Fluoro-6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide
CID 79519738

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzenecarboximidamide (CID 107109376) is N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzenecarboximidamide is Cc1cccc(/C(N)=N/O)c1N1C2CCC1CC(O)C2.
What is the InChIKey of N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzenecarboximidamide?
The InChIKey is MZVSWRIAPILALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-9-3-2-4-13(15(16)17-20)14(9)18-10-5-6-11(18)8-12(19)7-10/h2-4,10-12,19-20H,5-8H2,1H3,(H2,16,17).
What are the key properties of N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzenecarboximidamide?
N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzenecarboximidamide has a molecular weight of 275.35 g/mol, XLogP of 1.58, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzenecarboximidamide is sourced from PubChem (CID 107109376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).