(2S)-2-(4-benzylpiperidin-1-ium-1-yl)-N-(4-cyanophenyl)propanamide

C22H26N3O+ — CID 2654178

IUPAC(2S)-2-(4-benzylpiperidin-1-ium-1-yl)-N-(4-cyanophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(C#N)cc1)[NH+]1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H25N3O/c1-17(22(26)24-21-9-7-20(16-23)8-10-21)25-13-11-19(12-14-25)15-18-5-3-2-4-6-18/h2-10,17,19H,11-15H2,1H3,(H,24,26)/p+1/t17-/m0/s1
InChIKeyLJUWAZDWTBRSIZ-KRWDZBQOSA-O
MW348.47 g/mol
LogP2.42
Rot. Bonds5

About (2S)-2-(4-benzylpiperidin-1-ium-1-yl)-N-(4-cyanophenyl)propanamide

(2S)-2-(4-benzylpiperidin-1-ium-1-yl)-N-(4-cyanophenyl)propanamide (PubChem CID 2654178) has the molecular formula C22H26N3O+ and a molecular weight of 348.47 g/mol. Its IUPAC name is (2S)-2-(4-benzylpiperidin-1-ium-1-yl)-N-(4-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-benzylpiperidin-1-ium-1-yl)-N-(4-cyanophenyl)propanamide
PubChem CID2654178
Molecular FormulaC22H26N3O+
Molecular Weight348.47 g/mol
Exact Mass348.21
IUPAC Name(2S)-2-(4-benzylpiperidin-1-ium-1-yl)-N-(4-cyanophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(C#N)cc1)[NH+]1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H25N3O/c1-17(22(26)24-21-9-7-20(16-23)8-10-21)25-13-11-19(12-14-25)15-18-5-3-2-4-6-18/h2-10,17,19H,11-15H2,1H3,(H,24,26)/p+1/t17-/m0/s1
InChIKeyLJUWAZDWTBRSIZ-KRWDZBQOSA-O
XLogP2.42
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(4-benzylpiperidin-1-yl)-N-(4-cyanophenyl)propanamide
CID 2654181
ethyl 4-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 2654330
N-(4-cyanophenyl)-2-phenylmethoxypropanamide
CID 43187551
2-[benzyl(methyl)amino]-N-(4-cyanophenyl)propanamide
CID 17405256
(2S)-N-(4-phenylmethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide
CID 7045428
(2R)-2-(4-benzylpiperidin-1-yl)-N-(3-cyanophenyl)propanamide
CID 2535656
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874817
(2R)-N-phenyl-2-piperidin-1-ium-1-ylpropanamide
CID 7999786
(2R)-N-(4-cyanophenyl)-2-(4-phenylcyclohexyl)propanamide
CID 121325031
(2R)-2-(4-benzylsulfonylpiperazin-1-yl)-N-(4-cyanophenyl)propanamide
CID 9443234
6-(4-benzylpiperidin-1-yl)-N-(4-cyanophenyl)pyridine-3-carboxamide
CID 109161603
5-(4-benzylpiperidin-1-yl)-N-(4-cyanophenyl)pyrazine-2-carboxamide
CID 109288490

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-benzylpiperidin-1-ium-1-yl)-N-(4-cyanophenyl)propanamide?
The IUPAC name of (2S)-2-(4-benzylpiperidin-1-ium-1-yl)-N-(4-cyanophenyl)propanamide (CID 2654178) is (2S)-2-(4-benzylpiperidin-1-ium-1-yl)-N-(4-cyanophenyl)propanamide.
What is the SMILES notation for (2S)-2-(4-benzylpiperidin-1-ium-1-yl)-N-(4-cyanophenyl)propanamide?
The canonical SMILES for (2S)-2-(4-benzylpiperidin-1-ium-1-yl)-N-(4-cyanophenyl)propanamide is C[C@@H](C(=O)Nc1ccc(C#N)cc1)[NH+]1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-2-(4-benzylpiperidin-1-ium-1-yl)-N-(4-cyanophenyl)propanamide?
The InChIKey is LJUWAZDWTBRSIZ-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H25N3O/c1-17(22(26)24-21-9-7-20(16-23)8-10-21)25-13-11-19(12-14-25)15-18-5-3-2-4-6-18/h2-10,17,19H,11-15H2,1H3,(H,24,26)/p+1/t17-/m0/s1.
What are the key properties of (2S)-2-(4-benzylpiperidin-1-ium-1-yl)-N-(4-cyanophenyl)propanamide?
(2S)-2-(4-benzylpiperidin-1-ium-1-yl)-N-(4-cyanophenyl)propanamide has a molecular weight of 348.47 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-benzylpiperidin-1-ium-1-yl)-N-(4-cyanophenyl)propanamide is sourced from PubChem (CID 2654178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).