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

C21H25ClN2O2 — CID 175703063

IUPAC3-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride
SMILESCOc1ccc(C2C(C)CNCC2COc2cccc(C#N)c2)cc1.Cl
InChIInChI=1S/C21H24N2O2.ClH/c1-15-12-23-13-18(14-25-20-5-3-4-16(10-20)11-22)21(15)17-6-8-19(24-2)9-7-17;/h3-10,15,18,21,23H,12-14H2,1-2H3;1H
InChIKeyVFJIORZDIBGJKG-UHFFFAOYSA-N
MW372.90 g/mol
LogP4.01
Rot. Bonds5

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

3-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride (PubChem CID 175703063) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride
PubChem CID175703063
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name3-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride
SMILESCOc1ccc(C2C(C)CNCC2COc2cccc(C#N)c2)cc1.Cl
InChIInChI=1S/C21H24N2O2.ClH/c1-15-12-23-13-18(14-25-20-5-3-4-16(10-20)11-22)21(15)17-6-8-19(24-2)9-7-17;/h3-10,15,18,21,23H,12-14H2,1-2H3;1H
InChIKeyVFJIORZDIBGJKG-UHFFFAOYSA-N
XLogP4.01
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride?
The IUPAC name of 3-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride (CID 175703063) is 3-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride.
What is the SMILES notation for 3-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride?
The canonical SMILES for 3-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride is COc1ccc(C2C(C)CNCC2COc2cccc(C#N)c2)cc1.Cl.
What is the InChIKey of 3-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride?
The InChIKey is VFJIORZDIBGJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2.ClH/c1-15-12-23-13-18(14-25-20-5-3-4-16(10-20)11-22)21(15)17-6-8-19(24-2)9-7-17;/h3-10,15,18,21,23H,12-14H2,1-2H3;1H.
What are the key properties of 3-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride?
3-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride has a molecular weight of 372.90 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyphenyl)-5-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride is sourced from PubChem (CID 175703063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).