3-[[6-[3-(dimethylamino)-2-methylphenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide

C22H22F2N4O2 — CID 10894895

IUPAC3-[[6-[3-(dimethylamino)-2-methylphenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(N(C)C)c3C)c(F)c(C)c2F)c1
InChIInChI=1S/C22H22F2N4O2/c1-12-16(28(3)4)9-6-10-17(12)30-22-19(24)13(2)18(23)21(27-22)29-15-8-5-7-14(11-15)20(25)26/h5-11H,1-4H3,(H3,25,26)
InChIKeyFJNHBDWPDJOEEE-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.91
Rot. Bonds6

About 3-[[6-[3-(dimethylamino)-2-methylphenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide

3-[[6-[3-(dimethylamino)-2-methylphenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide (PubChem CID 10894895) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is 3-[[6-[3-(dimethylamino)-2-methylphenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[6-[3-(dimethylamino)-2-methylphenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide
PubChem CID10894895
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name3-[[6-[3-(dimethylamino)-2-methylphenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(N(C)C)c3C)c(F)c(C)c2F)c1
InChIInChI=1S/C22H22F2N4O2/c1-12-16(28(3)4)9-6-10-17(12)30-22-19(24)13(2)18(23)21(27-22)29-15-8-5-7-14(11-15)20(25)26/h5-11H,1-4H3,(H3,25,26)
InChIKeyFJNHBDWPDJOEEE-UHFFFAOYSA-N
XLogP4.91
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-(dimethylamino)-2-methylphenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide?
The IUPAC name of 3-[[6-[3-(dimethylamino)-2-methylphenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide (CID 10894895) is 3-[[6-[3-(dimethylamino)-2-methylphenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide.
What is the SMILES notation for 3-[[6-[3-(dimethylamino)-2-methylphenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide?
The canonical SMILES for 3-[[6-[3-(dimethylamino)-2-methylphenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide is [H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(N(C)C)c3C)c(F)c(C)c2F)c1.
What is the InChIKey of 3-[[6-[3-(dimethylamino)-2-methylphenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide?
The InChIKey is FJNHBDWPDJOEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-12-16(28(3)4)9-6-10-17(12)30-22-19(24)13(2)18(23)21(27-22)29-15-8-5-7-14(11-15)20(25)26/h5-11H,1-4H3,(H3,25,26).
What are the key properties of 3-[[6-[3-(dimethylamino)-2-methylphenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide?
3-[[6-[3-(dimethylamino)-2-methylphenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide has a molecular weight of 412.44 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-(dimethylamino)-2-methylphenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide is sourced from PubChem (CID 10894895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).