3-[(3,5-difluoro-2-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide

C12H18F2N4O — CID 103958279

IUPAC3-[(3,5-difluoro-2-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
SMILESCC(C)CN(CCC(N)=NO)c1ncc(F)cc1F
InChIInChI=1S/C12H18F2N4O/c1-8(2)7-18(4-3-11(15)17-19)12-10(14)5-9(13)6-16-12/h5-6,8,19H,3-4,7H2,1-2H3,(H2,15,17)
InChIKeyVVNBUYWYQKTJLS-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.96
Rot. Bonds6

About 3-[(3,5-difluoro-2-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide

3-[(3,5-difluoro-2-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide (PubChem CID 103958279) has the molecular formula C12H18F2N4O and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[(3,5-difluoro-2-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(3,5-difluoro-2-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
PubChem CID103958279
Molecular FormulaC12H18F2N4O
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name3-[(3,5-difluoro-2-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
SMILESCC(C)CN(CCC(N)=NO)c1ncc(F)cc1F
InChIInChI=1S/C12H18F2N4O/c1-8(2)7-18(4-3-11(15)17-19)12-10(14)5-9(13)6-16-12/h5-6,8,19H,3-4,7H2,1-2H3,(H2,15,17)
InChIKeyVVNBUYWYQKTJLS-UHFFFAOYSA-N
XLogP1.96
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.96
H-Bond Donors ≤ 52
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 3-[(3,5-difluoro-2-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(3,5-difluoro-2-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide (CID 103958279) is 3-[(3,5-difluoro-2-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(3,5-difluoro-2-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(3,5-difluoro-2-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide is CC(C)CN(CCC(N)=NO)c1ncc(F)cc1F.
What is the InChIKey of 3-[(3,5-difluoro-2-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The InChIKey is VVNBUYWYQKTJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O/c1-8(2)7-18(4-3-11(15)17-19)12-10(14)5-9(13)6-16-12/h5-6,8,19H,3-4,7H2,1-2H3,(H2,15,17).
What are the key properties of 3-[(3,5-difluoro-2-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
3-[(3,5-difluoro-2-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide has a molecular weight of 272.30 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluoro-2-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 103958279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).