5-chloro-N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide

C14H18ClN3O2 — CID 76952523

IUPAC5-chloro-N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide
SMILESNC(=NO)c1cc(Cl)ccc1N1C2CCC1CC(O)C2
InChIInChI=1S/C14H18ClN3O2/c15-8-1-4-13(12(5-8)14(16)17-20)18-9-2-3-10(18)7-11(19)6-9/h1,4-5,9-11,19-20H,2-3,6-7H2,(H2,16,17)
InChIKeyHBLMTNPZBFVQQL-UHFFFAOYSA-N
MW295.77 g/mol
LogP1.93
Rot. Bonds2

About 5-chloro-N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide

5-chloro-N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide (PubChem CID 76952523) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 5-chloro-N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide.

Molecular Properties

Compound Name5-chloro-N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide
PubChem CID76952523
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name5-chloro-N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide
SMILESNC(=NO)c1cc(Cl)ccc1N1C2CCC1CC(O)C2
InChIInChI=1S/C14H18ClN3O2/c15-8-1-4-13(12(5-8)14(16)17-20)18-9-2-3-10(18)7-11(19)6-9/h1,4-5,9-11,19-20H,2-3,6-7H2,(H2,16,17)
InChIKeyHBLMTNPZBFVQQL-UHFFFAOYSA-N
XLogP1.93
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.93
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

5-chloro-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76944937
8-[2-(aminomethyl)-5-chlorophenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63763222
5-chloro-N'-hydroxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 77135908
5-chloro-2-(4-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76944687
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloro-N'-hydroxybenzenecarboximidamide
CID 82749806
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-chloro-N'-hydroxybenzenecarboximidamide
CID 79916259
N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzenecarboximidamide
CID 107109376
5-chloro-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 82490852
5-chloro-2-[3-(dimethylamino)piperidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 77109614
5-chloro-2-(3-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 55078907
5-amino-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 63768627
5-chloro-N'-hydroxy-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide
CID 107404762

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide?
The IUPAC name of 5-chloro-N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide (CID 76952523) is 5-chloro-N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide.
What is the SMILES notation for 5-chloro-N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide?
The canonical SMILES for 5-chloro-N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide is NC(=NO)c1cc(Cl)ccc1N1C2CCC1CC(O)C2.
What is the InChIKey of 5-chloro-N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide?
The InChIKey is HBLMTNPZBFVQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c15-8-1-4-13(12(5-8)14(16)17-20)18-9-2-3-10(18)7-11(19)6-9/h1,4-5,9-11,19-20H,2-3,6-7H2,(H2,16,17).
What are the key properties of 5-chloro-N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide?
5-chloro-N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide has a molecular weight of 295.77 g/mol, XLogP of 1.93, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N'-hydroxy-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide is sourced from PubChem (CID 76952523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).