2-[4-(dimethoxymethyl)phenyl]-5-pyridin-3-yloxypentanenitrile

C19H22N2O3 — CID 139700241

IUPAC2-[4-(dimethoxymethyl)phenyl]-5-pyridin-3-yloxypentanenitrile
SMILESCOC(OC)c1ccc(C(C#N)CCCOc2cccnc2)cc1
InChIInChI=1S/C19H22N2O3/c1-22-19(23-2)16-9-7-15(8-10-16)17(13-20)5-4-12-24-18-6-3-11-21-14-18/h3,6-11,14,17,19H,4-5,12H2,1-2H3
InChIKeyBAGKBLDGDRKZPG-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.84
Rot. Bonds9

About 2-[4-(dimethoxymethyl)phenyl]-5-pyridin-3-yloxypentanenitrile

2-[4-(dimethoxymethyl)phenyl]-5-pyridin-3-yloxypentanenitrile (PubChem CID 139700241) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[4-(dimethoxymethyl)phenyl]-5-pyridin-3-yloxypentanenitrile.

Molecular Properties

Compound Name2-[4-(dimethoxymethyl)phenyl]-5-pyridin-3-yloxypentanenitrile
PubChem CID139700241
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name2-[4-(dimethoxymethyl)phenyl]-5-pyridin-3-yloxypentanenitrile
SMILESCOC(OC)c1ccc(C(C#N)CCCOc2cccnc2)cc1
InChIInChI=1S/C19H22N2O3/c1-22-19(23-2)16-9-7-15(8-10-16)17(13-20)5-4-12-24-18-6-3-11-21-14-18/h3,6-11,14,17,19H,4-5,12H2,1-2H3
InChIKeyBAGKBLDGDRKZPG-UHFFFAOYSA-N
XLogP3.84
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-5-phenoxypentanenitrile
CID 82137631
2-(4-methoxyphenyl)-5-(4-methylphenoxy)pentanenitrile
CID 82137632
2-(4-fluorophenyl)-5-(2-methoxyphenoxy)pentanenitrile
CID 82137130
2-(4-fluorophenyl)-6-phenoxyhexanenitrile
CID 82137114
5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile
CID 82136917
pyridin-3-yl 4-cyano-4-phenylbutanoate
CID 90242202
3-(3-phenoxypropoxy)pyridine
CID 86195847
3-(3-chloropropoxy)pyridine;N-propan-2-yl-3-pyridin-3-yloxypropan-1-amine
CID 18433344
6-(3-methylphenoxy)-2-phenylhexanenitrile
CID 82136903
3-octadecoxypyridine
CID 175800212
2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137627
2-(3-fluorophenyl)-5-phenoxypentanenitrile
CID 82137523

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethoxymethyl)phenyl]-5-pyridin-3-yloxypentanenitrile?
The IUPAC name of 2-[4-(dimethoxymethyl)phenyl]-5-pyridin-3-yloxypentanenitrile (CID 139700241) is 2-[4-(dimethoxymethyl)phenyl]-5-pyridin-3-yloxypentanenitrile.
What is the SMILES notation for 2-[4-(dimethoxymethyl)phenyl]-5-pyridin-3-yloxypentanenitrile?
The canonical SMILES for 2-[4-(dimethoxymethyl)phenyl]-5-pyridin-3-yloxypentanenitrile is COC(OC)c1ccc(C(C#N)CCCOc2cccnc2)cc1.
What is the InChIKey of 2-[4-(dimethoxymethyl)phenyl]-5-pyridin-3-yloxypentanenitrile?
The InChIKey is BAGKBLDGDRKZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-22-19(23-2)16-9-7-15(8-10-16)17(13-20)5-4-12-24-18-6-3-11-21-14-18/h3,6-11,14,17,19H,4-5,12H2,1-2H3.
What are the key properties of 2-[4-(dimethoxymethyl)phenyl]-5-pyridin-3-yloxypentanenitrile?
2-[4-(dimethoxymethyl)phenyl]-5-pyridin-3-yloxypentanenitrile has a molecular weight of 326.40 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethoxymethyl)phenyl]-5-pyridin-3-yloxypentanenitrile is sourced from PubChem (CID 139700241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).