3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzenecarboximidamide

C22H21FN2O2 — CID 70702042

IUPAC3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Oc2ccccc2F)cc(-c2cccc(OCCC)c2)c1
InChIInChI=1S/C22H21FN2O2/c1-2-10-26-18-7-5-6-15(12-18)16-11-17(22(24)25)14-19(13-16)27-21-9-4-3-8-20(21)23/h3-9,11-14H,2,10H2,1H3,(H3,24,25)
InChIKeyVHISSPKJDAMYAN-UHFFFAOYSA-N
MW364.42 g/mol
LogP5.36
Rot. Bonds7

About 3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzenecarboximidamide

3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzenecarboximidamide (PubChem CID 70702042) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzenecarboximidamide
PubChem CID70702042
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Name3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Oc2ccccc2F)cc(-c2cccc(OCCC)c2)c1
InChIInChI=1S/C22H21FN2O2/c1-2-10-26-18-7-5-6-15(12-18)16-11-17(22(24)25)14-19(13-16)27-21-9-4-3-8-20(21)23/h3-9,11-14H,2,10H2,1H3,(H3,24,25)
InChIKeyVHISSPKJDAMYAN-UHFFFAOYSA-N
XLogP5.36
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.42
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Biil 260
CID 9956189
Benzimidamide, 6d
CID 70702043
alpha,alpha'-Di(amidinophenoxy)-p-xylene
CID 3000497
4-[[2-[(4-Carbamimidoylphenoxy)methyl]phenyl]methoxy]benzamidine
CID 3010932
4-(8-Phenoxyoctoxy)benzenecarboximidamide
CID 10382641
3-Amidinobenzyl phenyl ether
CID 12222233
3-[(4-Carbamimidoylphenyl)methoxy]benzamidine
CID 12222262
3-[4-(3-Carbamimidoylphenoxy)butoxy]benzenecarboximidamide;dihydrochloride
CID 13236162
4-[[3-[(4-Carbamimidoylphenoxy)methyl]phenyl]methoxy]benzamidine
CID 14116743
4-[10-(4-Carbamimidoylphenoxy)decoxy]benzenecarboximidamide
CID 73892806
4-[[3,5-Bis[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzamidine
CID 90655724
Mer 13
CID 107453

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzenecarboximidamide?
The IUPAC name of 3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzenecarboximidamide (CID 70702042) is 3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzenecarboximidamide.
What is the SMILES notation for 3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzenecarboximidamide?
The canonical SMILES for 3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzenecarboximidamide is [H]/N=C(\N)c1cc(Oc2ccccc2F)cc(-c2cccc(OCCC)c2)c1.
What is the InChIKey of 3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzenecarboximidamide?
The InChIKey is VHISSPKJDAMYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2/c1-2-10-26-18-7-5-6-15(12-18)16-11-17(22(24)25)14-19(13-16)27-21-9-4-3-8-20(21)23/h3-9,11-14H,2,10H2,1H3,(H3,24,25).
What are the key properties of 3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzenecarboximidamide?
3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzenecarboximidamide has a molecular weight of 364.42 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenoxy)-5-(3-propoxyphenyl)benzenecarboximidamide is sourced from PubChem (CID 70702042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).