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

C22H22F2N4O2 — CID 10645345

IUPAC3-[[6-[3-[(dimethylamino)methyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(CN(C)C)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C22H22F2N4O2/c1-13-18(23)21(29-16-8-4-6-14(10-16)12-28(2)3)27-22(19(13)24)30-17-9-5-7-15(11-17)20(25)26/h4-11H,12H2,1-3H3,(H3,25,26)
InChIKeyDQTMNMNOSWBIOY-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.60
Rot. Bonds7

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

3-[[6-[3-[(dimethylamino)methyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide (PubChem CID 10645345) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is 3-[[6-[3-[(dimethylamino)methyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[6-[3-[(dimethylamino)methyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide
PubChem CID10645345
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name3-[[6-[3-[(dimethylamino)methyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(CN(C)C)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C22H22F2N4O2/c1-13-18(23)21(29-16-8-4-6-14(10-16)12-28(2)3)27-22(19(13)24)30-17-9-5-7-15(11-17)20(25)26/h4-11H,12H2,1-3H3,(H3,25,26)
InChIKeyDQTMNMNOSWBIOY-UHFFFAOYSA-N
XLogP4.60
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.60
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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Related Compounds

3-{[6-(3-Carbamimidoylphenoxy)-3,5-difluoro-4-methylpyridin-2-yl]oxy}benzene-1-carboximidamide
CID 448061
4-{6-[4-Amino(imino)methylphenoxy]-2-pyridyloxy}phenyl-iminomethanamine
CID 9997816
3-{6-[3-Amino(imino)methylphenoxy]-3,5-dichloro-2-pyridyloxy}phenyl-iminomethanamine
CID 10525943
2N-[3-amino(imino)methylphenyl]-2N,4-dimethyl-6-[3-amino(imino)methylphenoxy]-3,5-difluoro-2-pyridinamine
CID 10549508
2,6-Di[3-amino(imino)methylphenoxy]-3-pyridinamine
CID 10642387
4-{6-[3-Amino(imino)methylphenoxy]-2-pyridyloxy}phenyl-iminomethanamine
CID 10665326
3-{6-[3-Amino(imino)methylphenoxy]-3,5-difluoro-2-pyridyloxy}phenyl-iminomethanamine
CID 10691360
2,6-Bis-(3-carbamimidoyl-phenoxy)-N-methyl-isonicotinamide
CID 10692579
3-{6-[3-Amino(imino)methylphenoxy]-2-pyridyloxy}phenyl-iminomethanamine
CID 10831506
3-{6-[3-Amino(imino)methylphenoxy]-3,5-difluoro-4-methoxy-2-pyridyloxy}phenyl-iminomethanamine
CID 10835535
3,3'-[3-(Trifluoromethyl)pyridine-2,6-diyldi(oxy)]bis(benzenecarboxamidine)
CID 10835646
3-{3,5-Difluoro-4-methyl-6-[3-(piperidine-1-carbonyl)-phenoxy]-pyridin-2-yloxy}-benzamidine
CID 10863579

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-[(dimethylamino)methyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide?
The IUPAC name of 3-[[6-[3-[(dimethylamino)methyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide (CID 10645345) is 3-[[6-[3-[(dimethylamino)methyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide.
What is the SMILES notation for 3-[[6-[3-[(dimethylamino)methyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide?
The canonical SMILES for 3-[[6-[3-[(dimethylamino)methyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide is [H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(CN(C)C)c3)c(F)c(C)c2F)c1.
What is the InChIKey of 3-[[6-[3-[(dimethylamino)methyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide?
The InChIKey is DQTMNMNOSWBIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-13-18(23)21(29-16-8-4-6-14(10-16)12-28(2)3)27-22(19(13)24)30-17-9-5-7-15(11-17)20(25)26/h4-11H,12H2,1-3H3,(H3,25,26).
What are the key properties of 3-[[6-[3-[(dimethylamino)methyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide?
3-[[6-[3-[(dimethylamino)methyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide has a molecular weight of 412.44 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-[(dimethylamino)methyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide is sourced from PubChem (CID 10645345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).