3-[(4-propan-2-ylphenoxy)methyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide

C23H23N3O2 — CID 6875148

IUPAC3-[(4-propan-2-ylphenoxy)methyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
SMILESCC(C)c1ccc(OCc2cccc(C(=O)N/N=C/c3cccnc3)c2)cc1
InChIInChI=1S/C23H23N3O2/c1-17(2)20-8-10-22(11-9-20)28-16-18-5-3-7-21(13-18)23(27)26-25-15-19-6-4-12-24-14-19/h3-15,17H,16H2,1-2H3,(H,26,27)/b25-15+
InChIKeyGNNCLSPMYYSQBW-MFKUBSTISA-N
MW373.46 g/mol
LogP4.55
Rot. Bonds7

About 3-[(4-propan-2-ylphenoxy)methyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide

3-[(4-propan-2-ylphenoxy)methyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide (PubChem CID 6875148) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-[(4-propan-2-ylphenoxy)methyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide.

Molecular Properties

Compound Name3-[(4-propan-2-ylphenoxy)methyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
PubChem CID6875148
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name3-[(4-propan-2-ylphenoxy)methyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
SMILESCC(C)c1ccc(OCc2cccc(C(=O)N/N=C/c3cccnc3)c2)cc1
InChIInChI=1S/C23H23N3O2/c1-17(2)20-8-10-22(11-9-20)28-16-18-5-3-7-21(13-18)23(27)26-25-15-19-6-4-12-24-14-19/h3-15,17H,16H2,1-2H3,(H,26,27)/b25-15+
InChIKeyGNNCLSPMYYSQBW-MFKUBSTISA-N
XLogP4.55
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-propan-2-ylphenoxy)methyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide?
The IUPAC name of 3-[(4-propan-2-ylphenoxy)methyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide (CID 6875148) is 3-[(4-propan-2-ylphenoxy)methyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide.
What is the SMILES notation for 3-[(4-propan-2-ylphenoxy)methyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide?
The canonical SMILES for 3-[(4-propan-2-ylphenoxy)methyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide is CC(C)c1ccc(OCc2cccc(C(=O)N/N=C/c3cccnc3)c2)cc1.
What is the InChIKey of 3-[(4-propan-2-ylphenoxy)methyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide?
The InChIKey is GNNCLSPMYYSQBW-MFKUBSTISA-N. The full InChI is InChI=1S/C23H23N3O2/c1-17(2)20-8-10-22(11-9-20)28-16-18-5-3-7-21(13-18)23(27)26-25-15-19-6-4-12-24-14-19/h3-15,17H,16H2,1-2H3,(H,26,27)/b25-15+.
What are the key properties of 3-[(4-propan-2-ylphenoxy)methyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide?
3-[(4-propan-2-ylphenoxy)methyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide has a molecular weight of 373.46 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propan-2-ylphenoxy)methyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide is sourced from PubChem (CID 6875148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).