3-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]benzonitrile

C21H24N2 — CID 10086395

IUPAC3-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]benzonitrile
SMILESN#Cc1cccc([C@@H]2CCCN(CCCc3ccccc3)C2)c1
InChIInChI=1S/C21H24N2/c22-16-19-9-4-11-20(15-19)21-12-6-14-23(17-21)13-5-10-18-7-2-1-3-8-18/h1-4,7-9,11,15,21H,5-6,10,12-14,17H2/t21-/m1/s1
InChIKeyJSFVESKREDQPEC-OAQYLSRUSA-N
MW304.44 g/mol
LogP4.37
Rot. Bonds5

About 3-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]benzonitrile

3-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]benzonitrile (PubChem CID 10086395) has the molecular formula C21H24N2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 3-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]benzonitrile
PubChem CID10086395
Molecular FormulaC21H24N2
Molecular Weight304.44 g/mol
Exact Mass304.19
IUPAC Name3-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]benzonitrile
SMILESN#Cc1cccc([C@@H]2CCCN(CCCc3ccccc3)C2)c1
InChIInChI=1S/C21H24N2/c22-16-19-9-4-11-20(15-19)21-12-6-14-23(17-21)13-5-10-18-7-2-1-3-8-18/h1-4,7-9,11,15,21H,5-6,10,12-14,17H2/t21-/m1/s1
InChIKeyJSFVESKREDQPEC-OAQYLSRUSA-N
XLogP4.37
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Fenpiprane
CID 197785
Diphemanil
CID 6127
1-Methyl-4-phenylpiperidine-4-carbonitrile
CID 62513
Levemopamil
CID 72027
1-Benzyl-4-cyano-4-phenylpiperidine
CID 191408
2,2-Diphenyl-4-piperidin-1-ylbutanenitrile
CID 224577
3-(3-cyanophenyl)-N-n-propylpiperidine
CID 5119
Piperidine, 1-(3,3-diphenylallyl)-
CID 202718
4-Phenyl-1-(4-phenylbutyl)piperidine
CID 3035672
Emopamil, (+)-
CID 44398114
Ronipamil
CID 65638
4-(Dimethylamino)-2,2-diphenylbutanenitrile
CID 24060

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]benzonitrile?
The IUPAC name of 3-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]benzonitrile (CID 10086395) is 3-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]benzonitrile.
What is the SMILES notation for 3-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]benzonitrile?
The canonical SMILES for 3-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]benzonitrile is N#Cc1cccc([C@@H]2CCCN(CCCc3ccccc3)C2)c1.
What is the InChIKey of 3-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]benzonitrile?
The InChIKey is JSFVESKREDQPEC-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H24N2/c22-16-19-9-4-11-20(15-19)21-12-6-14-23(17-21)13-5-10-18-7-2-1-3-8-18/h1-4,7-9,11,15,21H,5-6,10,12-14,17H2/t21-/m1/s1.
What are the key properties of 3-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]benzonitrile?
3-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]benzonitrile has a molecular weight of 304.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]benzonitrile is sourced from PubChem (CID 10086395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).