3-(3-butoxyphenyl)-5-phenoxybenzenecarboximidamide

C23H24N2O2 — CID 70702041

IUPAC3-(3-butoxyphenyl)-5-phenoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Oc2ccccc2)cc(-c2cccc(OCCCC)c2)c1
InChIInChI=1S/C23H24N2O2/c1-2-3-12-26-21-11-7-8-17(14-21)18-13-19(23(24)25)16-22(15-18)27-20-9-5-4-6-10-20/h4-11,13-16H,2-3,12H2,1H3,(H3,24,25)
InChIKeyILNLXEHLDZXTBQ-UHFFFAOYSA-N
MW360.46 g/mol
LogP5.61
Rot. Bonds8

About 3-(3-butoxyphenyl)-5-phenoxybenzenecarboximidamide

3-(3-butoxyphenyl)-5-phenoxybenzenecarboximidamide (PubChem CID 70702041) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-(3-butoxyphenyl)-5-phenoxybenzenecarboximidamide.

Molecular Properties

Compound Name3-(3-butoxyphenyl)-5-phenoxybenzenecarboximidamide
PubChem CID70702041
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name3-(3-butoxyphenyl)-5-phenoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Oc2ccccc2)cc(-c2cccc(OCCCC)c2)c1
InChIInChI=1S/C23H24N2O2/c1-2-3-12-26-21-11-7-8-17(14-21)18-13-19(23(24)25)16-22(15-18)27-20-9-5-4-6-10-20/h4-11,13-16H,2-3,12H2,1H3,(H3,24,25)
InChIKeyILNLXEHLDZXTBQ-UHFFFAOYSA-N
XLogP5.61
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 55.61
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxyphenyl)-5-phenoxybenzenecarboximidamide?
The IUPAC name of 3-(3-butoxyphenyl)-5-phenoxybenzenecarboximidamide (CID 70702041) is 3-(3-butoxyphenyl)-5-phenoxybenzenecarboximidamide.
What is the SMILES notation for 3-(3-butoxyphenyl)-5-phenoxybenzenecarboximidamide?
The canonical SMILES for 3-(3-butoxyphenyl)-5-phenoxybenzenecarboximidamide is [H]/N=C(\N)c1cc(Oc2ccccc2)cc(-c2cccc(OCCCC)c2)c1.
What is the InChIKey of 3-(3-butoxyphenyl)-5-phenoxybenzenecarboximidamide?
The InChIKey is ILNLXEHLDZXTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-2-3-12-26-21-11-7-8-17(14-21)18-13-19(23(24)25)16-22(15-18)27-20-9-5-4-6-10-20/h4-11,13-16H,2-3,12H2,1H3,(H3,24,25).
What are the key properties of 3-(3-butoxyphenyl)-5-phenoxybenzenecarboximidamide?
3-(3-butoxyphenyl)-5-phenoxybenzenecarboximidamide has a molecular weight of 360.46 g/mol, XLogP of 5.61, 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-phenoxybenzenecarboximidamide is sourced from PubChem (CID 70702041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).