N-chloro-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboxamide

C14H20ClN3O4 — CID 175411296

IUPACN-chloro-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboxamide
SMILESO=C(c1ccc[n+]([O-])c1)N(Cl)OCC(O)CN1CCCCC1
InChIInChI=1S/C14H20ClN3O4/c15-18(14(20)12-5-4-8-17(21)9-12)22-11-13(19)10-16-6-2-1-3-7-16/h4-5,8-9,13,19H,1-3,6-7,10-11H2
InChIKeyOGFCPTXSDXXECY-UHFFFAOYSA-N
MW329.78 g/mol
LogP0.69
Rot. Bonds6

About N-chloro-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboxamide

N-chloro-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 175411296) has the molecular formula C14H20ClN3O4 and a molecular weight of 329.78 g/mol. Its IUPAC name is N-chloro-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-chloro-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID175411296
Molecular FormulaC14H20ClN3O4
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC NameN-chloro-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboxamide
SMILESO=C(c1ccc[n+]([O-])c1)N(Cl)OCC(O)CN1CCCCC1
InChIInChI=1S/C14H20ClN3O4/c15-18(14(20)12-5-4-8-17(21)9-12)22-11-13(19)10-16-6-2-1-3-7-16/h4-5,8-9,13,19H,1-3,6-7,10-11H2
InChIKeyOGFCPTXSDXXECY-UHFFFAOYSA-N
XLogP0.69
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;dihydrochloride
CID 87879749
(Z)-but-2-enedioic acid;N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride
CID 87879747
[1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]oxy-3-piperidin-1-ylpropan-2-yl] methanesulfonate
CID 91575728
1-hydroxy-N'-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridin-1-ium-3-carboximidamide
CID 164938287
1-(2,2-diphenylethoxy)-3-piperidin-1-ylpropan-2-ol
CID 43865699
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol
CID 2769742
1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone
CID 2968485
(3Z)-N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride;5-(piperidin-1-ylmethyl)-3-pyridin-3-yl-5,6-dihydro-2H-1,2,4-oxadiazine
CID 172920121
1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 16807396
(2R)-1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2141702
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol chloride
CID 21236635
(2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 2381133

Frequently Asked Questions

What is the IUPAC name of N-chloro-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-chloro-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboxamide (CID 175411296) is N-chloro-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-chloro-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-chloro-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboxamide is O=C(c1ccc[n+]([O-])c1)N(Cl)OCC(O)CN1CCCCC1.
What is the InChIKey of N-chloro-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is OGFCPTXSDXXECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O4/c15-18(14(20)12-5-4-8-17(21)9-12)22-11-13(19)10-16-6-2-1-3-7-16/h4-5,8-9,13,19H,1-3,6-7,10-11H2.
What are the key properties of N-chloro-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboxamide?
N-chloro-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 329.78 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 175411296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).