1-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide

C13H20N4O3 — CID 103173140

IUPAC1-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
SMILESCOc1ccnc(CN2CCCC2/C(N)=N/O)c1OC
InChIInChI=1S/C13H20N4O3/c1-19-11-5-6-15-9(12(11)20-2)8-17-7-3-4-10(17)13(14)16-18/h5-6,10,18H,3-4,7-8H2,1-2H3,(H2,14,16)
InChIKeyAPPOBPTZNFHLQX-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.81
Rot. Bonds5

About 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide

1-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide (PubChem CID 103173140) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name1-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
PubChem CID103173140
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
SMILESCOc1ccnc(CN2CCCC2/C(N)=N/O)c1OC
InChIInChI=1S/C13H20N4O3/c1-19-11-5-6-15-9(12(11)20-2)8-17-7-3-4-10(17)13(14)16-18/h5-6,10,18H,3-4,7-8H2,1-2H3,(H2,14,16)
InChIKeyAPPOBPTZNFHLQX-UHFFFAOYSA-N
XLogP0.81
TPSA93.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.81
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 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide?
The IUPAC name of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide (CID 103173140) is 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide.
What is the SMILES notation for 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide?
The canonical SMILES for 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide is COc1ccnc(CN2CCCC2/C(N)=N/O)c1OC.
What is the InChIKey of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide?
The InChIKey is APPOBPTZNFHLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-19-11-5-6-15-9(12(11)20-2)8-17-7-3-4-10(17)13(14)16-18/h5-6,10,18H,3-4,7-8H2,1-2H3,(H2,14,16).
What are the key properties of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide?
1-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide has a molecular weight of 280.33 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide is sourced from PubChem (CID 103173140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).