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

C23H23FN2O2 — CID 70702043

IUPAC3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Oc2ccccc2F)cc(-c2cccc(OCCCC)c2)c1
InChIInChI=1S/C23H23FN2O2/c1-2-3-11-27-19-8-6-7-16(13-19)17-12-18(23(25)26)15-20(14-17)28-22-10-5-4-9-21(22)24/h4-10,12-15H,2-3,11H2,1H3,(H3,25,26)
InChIKeyCEMGJEVJJNONNE-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.75
Rot. Bonds8

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

3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzenecarboximidamide (PubChem CID 70702043) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzenecarboximidamide.

Molecular Properties

Compound Name3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzenecarboximidamide
PubChem CID70702043
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Name3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Oc2ccccc2F)cc(-c2cccc(OCCCC)c2)c1
InChIInChI=1S/C23H23FN2O2/c1-2-3-11-27-19-8-6-7-16(13-19)17-12-18(23(25)26)15-20(14-17)28-22-10-5-4-9-21(22)24/h4-10,12-15H,2-3,11H2,1H3,(H3,25,26)
InChIKeyCEMGJEVJJNONNE-UHFFFAOYSA-N
XLogP5.75
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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, 6c
CID 70702042
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-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzenecarboximidamide?
The IUPAC name of 3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzenecarboximidamide (CID 70702043) is 3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzenecarboximidamide.
What is the SMILES notation for 3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzenecarboximidamide?
The canonical SMILES for 3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzenecarboximidamide is [H]/N=C(\N)c1cc(Oc2ccccc2F)cc(-c2cccc(OCCCC)c2)c1.
What is the InChIKey of 3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzenecarboximidamide?
The InChIKey is CEMGJEVJJNONNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2/c1-2-3-11-27-19-8-6-7-16(13-19)17-12-18(23(25)26)15-20(14-17)28-22-10-5-4-9-21(22)24/h4-10,12-15H,2-3,11H2,1H3,(H3,25,26).
What are the key properties of 3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzenecarboximidamide?
3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzenecarboximidamide has a molecular weight of 378.45 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxyphenyl)-5-(2-fluorophenoxy)benzenecarboximidamide is sourced from PubChem (CID 70702043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).