2-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile

C21H24N2O2 — CID 175703047

IUPAC2-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile
SMILESCOc1ccc(C2C(C)CNCC2COc2ccccc2C#N)cc1
InChIInChI=1S/C21H24N2O2/c1-15-12-23-13-18(14-25-20-6-4-3-5-17(20)11-22)21(15)16-7-9-19(24-2)10-8-16/h3-10,15,18,21,23H,12-14H2,1-2H3
InChIKeyFTJIRBVZPVBHSS-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.58
Rot. Bonds5

About 2-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile

2-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile (PubChem CID 175703047) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile
PubChem CID175703047
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name2-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile
SMILESCOc1ccc(C2C(C)CNCC2COc2ccccc2C#N)cc1
InChIInChI=1S/C21H24N2O2/c1-15-12-23-13-18(14-25-20-6-4-3-5-17(20)11-22)21(15)16-7-9-19(24-2)10-8-16/h3-10,15,18,21,23H,12-14H2,1-2H3
InChIKeyFTJIRBVZPVBHSS-UHFFFAOYSA-N
XLogP3.58
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile (CID 175703047) is 2-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile is COc1ccc(C2C(C)CNCC2COc2ccccc2C#N)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile?
The InChIKey is FTJIRBVZPVBHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-15-12-23-13-18(14-25-20-6-4-3-5-17(20)11-22)21(15)16-7-9-19(24-2)10-8-16/h3-10,15,18,21,23H,12-14H2,1-2H3.
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile?
2-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile has a molecular weight of 336.44 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 175703047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).