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

C20H18F2N4O2 — CID 4655928

IUPAC3-[[6-[3-(aminomethyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(CN)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C20H18F2N4O2/c1-11-16(21)19(27-14-6-2-4-12(8-14)10-23)26-20(17(11)22)28-15-7-3-5-13(9-15)18(24)25/h2-9H,10,23H2,1H3,(H3,24,25)
InChIKeyGJHKKJHVSXUANP-UHFFFAOYSA-N
MW384.39 g/mol
LogP4.00
Rot. Bonds6

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

3-[[6-[3-(aminomethyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide (PubChem CID 4655928) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is 3-[[6-[3-(aminomethyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[6-[3-(aminomethyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide
PubChem CID4655928
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name3-[[6-[3-(aminomethyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(CN)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C20H18F2N4O2/c1-11-16(21)19(27-14-6-2-4-12(8-14)10-23)26-20(17(11)22)28-15-7-3-5-13(9-15)18(24)25/h2-9H,10,23H2,1H3,(H3,24,25)
InChIKeyGJHKKJHVSXUANP-UHFFFAOYSA-N
XLogP4.00
TPSA107.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.00
H-Bond Donors ≤ 53
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-(aminomethyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide?
The IUPAC name of 3-[[6-[3-(aminomethyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide (CID 4655928) is 3-[[6-[3-(aminomethyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide.
What is the SMILES notation for 3-[[6-[3-(aminomethyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide?
The canonical SMILES for 3-[[6-[3-(aminomethyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide is [H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(CN)c3)c(F)c(C)c2F)c1.
What is the InChIKey of 3-[[6-[3-(aminomethyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide?
The InChIKey is GJHKKJHVSXUANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c1-11-16(21)19(27-14-6-2-4-12(8-14)10-23)26-20(17(11)22)28-15-7-3-5-13(9-15)18(24)25/h2-9H,10,23H2,1H3,(H3,24,25).
What are the key properties of 3-[[6-[3-(aminomethyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide?
3-[[6-[3-(aminomethyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide has a molecular weight of 384.39 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-(aminomethyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide is sourced from PubChem (CID 4655928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).