3-phenoxy-5-(3-propoxyphenyl)benzenecarboximidamide

C22H22N2O2 — CID 70702040

IUPAC3-phenoxy-5-(3-propoxyphenyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Oc2ccccc2)cc(-c2cccc(OCCC)c2)c1
InChIInChI=1S/C22H22N2O2/c1-2-11-25-20-10-6-7-16(13-20)17-12-18(22(23)24)15-21(14-17)26-19-8-4-3-5-9-19/h3-10,12-15H,2,11H2,1H3,(H3,23,24)
InChIKeyUUVLJQOIAWMHOF-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.22
Rot. Bonds7

About 3-phenoxy-5-(3-propoxyphenyl)benzenecarboximidamide

3-phenoxy-5-(3-propoxyphenyl)benzenecarboximidamide (PubChem CID 70702040) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-phenoxy-5-(3-propoxyphenyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-phenoxy-5-(3-propoxyphenyl)benzenecarboximidamide
PubChem CID70702040
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name3-phenoxy-5-(3-propoxyphenyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Oc2ccccc2)cc(-c2cccc(OCCC)c2)c1
InChIInChI=1S/C22H22N2O2/c1-2-11-25-20-10-6-7-16(13-20)17-12-18(22(23)24)15-21(14-17)26-19-8-4-3-5-9-19/h3-10,12-15H,2,11H2,1H3,(H3,23,24)
InChIKeyUUVLJQOIAWMHOF-UHFFFAOYSA-N
XLogP5.22
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.22
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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Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-5-(3-propoxyphenyl)benzenecarboximidamide?
The IUPAC name of 3-phenoxy-5-(3-propoxyphenyl)benzenecarboximidamide (CID 70702040) is 3-phenoxy-5-(3-propoxyphenyl)benzenecarboximidamide.
What is the SMILES notation for 3-phenoxy-5-(3-propoxyphenyl)benzenecarboximidamide?
The canonical SMILES for 3-phenoxy-5-(3-propoxyphenyl)benzenecarboximidamide is [H]/N=C(\N)c1cc(Oc2ccccc2)cc(-c2cccc(OCCC)c2)c1.
What is the InChIKey of 3-phenoxy-5-(3-propoxyphenyl)benzenecarboximidamide?
The InChIKey is UUVLJQOIAWMHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-2-11-25-20-10-6-7-16(13-20)17-12-18(22(23)24)15-21(14-17)26-19-8-4-3-5-9-19/h3-10,12-15H,2,11H2,1H3,(H3,23,24).
What are the key properties of 3-phenoxy-5-(3-propoxyphenyl)benzenecarboximidamide?
3-phenoxy-5-(3-propoxyphenyl)benzenecarboximidamide has a molecular weight of 346.43 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-5-(3-propoxyphenyl)benzenecarboximidamide is sourced from PubChem (CID 70702040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).