3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]-N'-hydroxybutanimidamide

C13H22N4O3 — CID 103173134

IUPAC3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]-N'-hydroxybutanimidamide
SMILESCOc1ccnc(CN(C)C(C)C/C(N)=N/O)c1OC
InChIInChI=1S/C13H22N4O3/c1-9(7-12(14)16-18)17(2)8-10-13(20-4)11(19-3)5-6-15-10/h5-6,9,18H,7-8H2,1-4H3,(H2,14,16)
InChIKeyUATHWSAIOSFFPM-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.06
Rot. Bonds7

About 3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]-N'-hydroxybutanimidamide

3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]-N'-hydroxybutanimidamide (PubChem CID 103173134) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]-N'-hydroxybutanimidamide
PubChem CID103173134
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]-N'-hydroxybutanimidamide
SMILESCOc1ccnc(CN(C)C(C)C/C(N)=N/O)c1OC
InChIInChI=1S/C13H22N4O3/c1-9(7-12(14)16-18)17(2)8-10-13(20-4)11(19-3)5-6-15-10/h5-6,9,18H,7-8H2,1-4H3,(H2,14,16)
InChIKeyUATHWSAIOSFFPM-UHFFFAOYSA-N
XLogP1.06
TPSA93.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
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 3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]-N'-hydroxybutanimidamide?
The IUPAC name of 3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]-N'-hydroxybutanimidamide (CID 103173134) is 3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]-N'-hydroxybutanimidamide?
The canonical SMILES for 3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]-N'-hydroxybutanimidamide is COc1ccnc(CN(C)C(C)C/C(N)=N/O)c1OC.
What is the InChIKey of 3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]-N'-hydroxybutanimidamide?
The InChIKey is UATHWSAIOSFFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-9(7-12(14)16-18)17(2)8-10-13(20-4)11(19-3)5-6-15-10/h5-6,9,18H,7-8H2,1-4H3,(H2,14,16).
What are the key properties of 3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]-N'-hydroxybutanimidamide?
3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]-N'-hydroxybutanimidamide has a molecular weight of 282.34 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 103173134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).