2-chloro-N'-hydroxy-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide

C14H20ClN3O2 — CID 76945268

IUPAC2-chloro-N'-hydroxy-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide
SMILESNC(=NO)c1c(Cl)cccc1N1CCCCC1CCO
InChIInChI=1S/C14H20ClN3O2/c15-11-5-3-6-12(13(11)14(16)17-20)18-8-2-1-4-10(18)7-9-19/h3,5-6,10,19-20H,1-2,4,7-9H2,(H2,16,17)
InChIKeyAUYATWYRFWBJSI-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.18
Rot. Bonds4

About 2-chloro-N'-hydroxy-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide

2-chloro-N'-hydroxy-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide (PubChem CID 76945268) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-chloro-N'-hydroxy-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-N'-hydroxy-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide
PubChem CID76945268
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name2-chloro-N'-hydroxy-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide
SMILESNC(=NO)c1c(Cl)cccc1N1CCCCC1CCO
InChIInChI=1S/C14H20ClN3O2/c15-11-5-3-6-12(13(11)14(16)17-20)18-8-2-1-4-10(18)7-9-19/h3,5-6,10,19-20H,1-2,4,7-9H2,(H2,16,17)
InChIKeyAUYATWYRFWBJSI-UHFFFAOYSA-N
XLogP2.18
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.18
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-hydroxy-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide?
The IUPAC name of 2-chloro-N'-hydroxy-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide (CID 76945268) is 2-chloro-N'-hydroxy-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 2-chloro-N'-hydroxy-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide?
The canonical SMILES for 2-chloro-N'-hydroxy-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide is NC(=NO)c1c(Cl)cccc1N1CCCCC1CCO.
What is the InChIKey of 2-chloro-N'-hydroxy-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide?
The InChIKey is AUYATWYRFWBJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c15-11-5-3-6-12(13(11)14(16)17-20)18-8-2-1-4-10(18)7-9-19/h3,5-6,10,19-20H,1-2,4,7-9H2,(H2,16,17).
What are the key properties of 2-chloro-N'-hydroxy-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide?
2-chloro-N'-hydroxy-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide has a molecular weight of 297.79 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-hydroxy-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 76945268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).