3-[[(3R,4S)-4-(4-methoxyphenyl)-3-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride

C21H25ClN2O2 — CID 130237873

IUPAC3-[[(3R,4S)-4-(4-methoxyphenyl)-3-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride
SMILESCOc1ccc([C@@H]2CCNC[C@]2(C)COc2cccc(C#N)c2)cc1.Cl
InChIInChI=1S/C21H24N2O2.ClH/c1-21(15-25-19-5-3-4-16(12-19)13-22)14-23-11-10-20(21)17-6-8-18(24-2)9-7-17;/h3-9,12,20,23H,10-11,14-15H2,1-2H3;1H/t20-,21+;/m0./s1
InChIKeyQXHVJGYDHYGUJB-JUDYQFGCSA-N
MW372.90 g/mol
LogP4.15
Rot. Bonds5

About 3-[[(3R,4S)-4-(4-methoxyphenyl)-3-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride

3-[[(3R,4S)-4-(4-methoxyphenyl)-3-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride (PubChem CID 130237873) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 3-[[(3R,4S)-4-(4-methoxyphenyl)-3-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[[(3R,4S)-4-(4-methoxyphenyl)-3-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride
PubChem CID130237873
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name3-[[(3R,4S)-4-(4-methoxyphenyl)-3-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride
SMILESCOc1ccc([C@@H]2CCNC[C@]2(C)COc2cccc(C#N)c2)cc1.Cl
InChIInChI=1S/C21H24N2O2.ClH/c1-21(15-25-19-5-3-4-16(12-19)13-22)14-23-11-10-20(21)17-6-8-18(24-2)9-7-17;/h3-9,12,20,23H,10-11,14-15H2,1-2H3;1H/t20-,21+;/m0./s1
InChIKeyQXHVJGYDHYGUJB-JUDYQFGCSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4S)-4-(4-methoxyphenyl)-3-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride?
The IUPAC name of 3-[[(3R,4S)-4-(4-methoxyphenyl)-3-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride (CID 130237873) is 3-[[(3R,4S)-4-(4-methoxyphenyl)-3-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride.
What is the SMILES notation for 3-[[(3R,4S)-4-(4-methoxyphenyl)-3-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride?
The canonical SMILES for 3-[[(3R,4S)-4-(4-methoxyphenyl)-3-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride is COc1ccc([C@@H]2CCNC[C@]2(C)COc2cccc(C#N)c2)cc1.Cl.
What is the InChIKey of 3-[[(3R,4S)-4-(4-methoxyphenyl)-3-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride?
The InChIKey is QXHVJGYDHYGUJB-JUDYQFGCSA-N. The full InChI is InChI=1S/C21H24N2O2.ClH/c1-21(15-25-19-5-3-4-16(12-19)13-22)14-23-11-10-20(21)17-6-8-18(24-2)9-7-17;/h3-9,12,20,23H,10-11,14-15H2,1-2H3;1H/t20-,21+;/m0./s1.
What are the key properties of 3-[[(3R,4S)-4-(4-methoxyphenyl)-3-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride?
3-[[(3R,4S)-4-(4-methoxyphenyl)-3-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride has a molecular weight of 372.90 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4S)-4-(4-methoxyphenyl)-3-methylpiperidin-3-yl]methoxy]benzonitrile;hydrochloride is sourced from PubChem (CID 130237873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).