N'-hydroxy-4-[[(3-methoxyoxolan-3-yl)methylamino]methyl]pyridine-2-carboximidamide

C13H20N4O3 — CID 136816981

IUPACN'-hydroxy-4-[[(3-methoxyoxolan-3-yl)methylamino]methyl]pyridine-2-carboximidamide
SMILESCOC1(CNCc2ccnc(/C(N)=N/O)c2)CCOC1
InChIInChI=1S/C13H20N4O3/c1-19-13(3-5-20-9-13)8-15-7-10-2-4-16-11(6-10)12(14)17-18/h2,4,6,15,18H,3,5,7-9H2,1H3,(H2,14,17)
InChIKeyRHDMFOJUQWKMRX-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.07
Rot. Bonds6

About N'-hydroxy-4-[[(3-methoxyoxolan-3-yl)methylamino]methyl]pyridine-2-carboximidamide

N'-hydroxy-4-[[(3-methoxyoxolan-3-yl)methylamino]methyl]pyridine-2-carboximidamide (PubChem CID 136816981) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is N'-hydroxy-4-[[(3-methoxyoxolan-3-yl)methylamino]methyl]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[[(3-methoxyoxolan-3-yl)methylamino]methyl]pyridine-2-carboximidamide
PubChem CID136816981
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC NameN'-hydroxy-4-[[(3-methoxyoxolan-3-yl)methylamino]methyl]pyridine-2-carboximidamide
SMILESCOC1(CNCc2ccnc(/C(N)=N/O)c2)CCOC1
InChIInChI=1S/C13H20N4O3/c1-19-13(3-5-20-9-13)8-15-7-10-2-4-16-11(6-10)12(14)17-18/h2,4,6,15,18H,3,5,7-9H2,1H3,(H2,14,17)
InChIKeyRHDMFOJUQWKMRX-UHFFFAOYSA-N
XLogP0.07
TPSA101.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N'-hydroxy-4-[[(3-methoxyoxolan-3-yl)methylamino]methyl]pyridine-2-carboximidamide?
The IUPAC name of N'-hydroxy-4-[[(3-methoxyoxolan-3-yl)methylamino]methyl]pyridine-2-carboximidamide (CID 136816981) is N'-hydroxy-4-[[(3-methoxyoxolan-3-yl)methylamino]methyl]pyridine-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-[[(3-methoxyoxolan-3-yl)methylamino]methyl]pyridine-2-carboximidamide?
The canonical SMILES for N'-hydroxy-4-[[(3-methoxyoxolan-3-yl)methylamino]methyl]pyridine-2-carboximidamide is COC1(CNCc2ccnc(/C(N)=N/O)c2)CCOC1.
What is the InChIKey of N'-hydroxy-4-[[(3-methoxyoxolan-3-yl)methylamino]methyl]pyridine-2-carboximidamide?
The InChIKey is RHDMFOJUQWKMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-19-13(3-5-20-9-13)8-15-7-10-2-4-16-11(6-10)12(14)17-18/h2,4,6,15,18H,3,5,7-9H2,1H3,(H2,14,17).
What are the key properties of N'-hydroxy-4-[[(3-methoxyoxolan-3-yl)methylamino]methyl]pyridine-2-carboximidamide?
N'-hydroxy-4-[[(3-methoxyoxolan-3-yl)methylamino]methyl]pyridine-2-carboximidamide has a molecular weight of 280.33 g/mol, XLogP of 0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[[(3-methoxyoxolan-3-yl)methylamino]methyl]pyridine-2-carboximidamide is sourced from PubChem (CID 136816981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).