N-(1-benzyl-2-pyridinylidene)-4-phenoxybutanamide

C22H22N2O2 — CID 55376751

IUPACN-(1-benzyl-2-pyridinylidene)-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)/N=c1\ccccn1Cc1ccccc1
InChIInChI=1S/C22H22N2O2/c25-22(15-9-17-26-20-12-5-2-6-13-20)23-21-14-7-8-16-24(21)18-19-10-3-1-4-11-19/h1-8,10-14,16H,9,15,17-18H2/b23-21+
InChIKeyTXXATEORTPWDEM-XTQSDGFTSA-N
MW346.43 g/mol
LogP3.82
Rot. Bonds7

About N-(1-benzyl-2-pyridinylidene)-4-phenoxybutanamide

N-(1-benzyl-2-pyridinylidene)-4-phenoxybutanamide (PubChem CID 55376751) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-(1-benzyl-2-pyridinylidene)-4-phenoxybutanamide.

Molecular Properties

Compound NameN-(1-benzyl-2-pyridinylidene)-4-phenoxybutanamide
PubChem CID55376751
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC NameN-(1-benzyl-2-pyridinylidene)-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)/N=c1\ccccn1Cc1ccccc1
InChIInChI=1S/C22H22N2O2/c25-22(15-9-17-26-20-12-5-2-6-13-20)23-21-14-7-8-16-24(21)18-19-10-3-1-4-11-19/h1-8,10-14,16H,9,15,17-18H2/b23-21+
InChIKeyTXXATEORTPWDEM-XTQSDGFTSA-N
XLogP3.82
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-2-pyridinylidene)-4-phenoxybutanamide?
The IUPAC name of N-(1-benzyl-2-pyridinylidene)-4-phenoxybutanamide (CID 55376751) is N-(1-benzyl-2-pyridinylidene)-4-phenoxybutanamide.
What is the SMILES notation for N-(1-benzyl-2-pyridinylidene)-4-phenoxybutanamide?
The canonical SMILES for N-(1-benzyl-2-pyridinylidene)-4-phenoxybutanamide is O=C(CCCOc1ccccc1)/N=c1\ccccn1Cc1ccccc1.
What is the InChIKey of N-(1-benzyl-2-pyridinylidene)-4-phenoxybutanamide?
The InChIKey is TXXATEORTPWDEM-XTQSDGFTSA-N. The full InChI is InChI=1S/C22H22N2O2/c25-22(15-9-17-26-20-12-5-2-6-13-20)23-21-14-7-8-16-24(21)18-19-10-3-1-4-11-19/h1-8,10-14,16H,9,15,17-18H2/b23-21+.
What are the key properties of N-(1-benzyl-2-pyridinylidene)-4-phenoxybutanamide?
N-(1-benzyl-2-pyridinylidene)-4-phenoxybutanamide has a molecular weight of 346.43 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-2-pyridinylidene)-4-phenoxybutanamide is sourced from PubChem (CID 55376751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).