3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzonitrile

C20H22N2 — CID 10334422

IUPAC3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzonitrile
SMILESN#Cc1cccc([C@@H]2CCCN(CCc3ccccc3)C2)c1
InChIInChI=1S/C20H22N2/c21-15-18-8-4-9-19(14-18)20-10-5-12-22(16-20)13-11-17-6-2-1-3-7-17/h1-4,6-9,14,20H,5,10-13,16H2/t20-/m1/s1
InChIKeyBARYHSADJVEXIX-HXUWFJFHSA-N
MW290.41 g/mol
LogP3.98
Rot. Bonds4

About 3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzonitrile

3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzonitrile (PubChem CID 10334422) has the molecular formula C20H22N2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzonitrile
PubChem CID10334422
Molecular FormulaC20H22N2
Molecular Weight290.41 g/mol
Exact Mass290.18
IUPAC Name3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzonitrile
SMILESN#Cc1cccc([C@@H]2CCCN(CCc3ccccc3)C2)c1
InChIInChI=1S/C20H22N2/c21-15-18-8-4-9-19(14-18)20-10-5-12-22(16-20)13-11-17-6-2-1-3-7-17/h1-4,6-9,14,20H,5,10-13,16H2/t20-/m1/s1
InChIKeyBARYHSADJVEXIX-HXUWFJFHSA-N
XLogP3.98
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzonitrile?
The IUPAC name of 3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzonitrile (CID 10334422) is 3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzonitrile.
What is the SMILES notation for 3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzonitrile?
The canonical SMILES for 3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzonitrile is N#Cc1cccc([C@@H]2CCCN(CCc3ccccc3)C2)c1.
What is the InChIKey of 3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzonitrile?
The InChIKey is BARYHSADJVEXIX-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22N2/c21-15-18-8-4-9-19(14-18)20-10-5-12-22(16-20)13-11-17-6-2-1-3-7-17/h1-4,6-9,14,20H,5,10-13,16H2/t20-/m1/s1.
What are the key properties of 3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzonitrile?
3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzonitrile has a molecular weight of 290.41 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzonitrile is sourced from PubChem (CID 10334422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).