4-cyano-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]benzamide

C22H26N3O2+ — CID 2558654

IUPAC4-cyano-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]benzamide
SMILESCOc1ccc([C@@H](CNC(=O)c2ccc(C#N)cc2)[NH+]2CCCCC2)cc1
InChIInChI=1S/C22H25N3O2/c1-27-20-11-9-18(10-12-20)21(25-13-3-2-4-14-25)16-24-22(26)19-7-5-17(15-23)6-8-19/h5-12,21H,2-4,13-14,16H2,1H3,(H,24,26)/p+1/t21-/m1/s1
InChIKeyOEPJTIFGJLKJRQ-OAQYLSRUSA-O
MW364.47 g/mol
LogP2.11
Rot. Bonds6

About 4-cyano-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]benzamide

4-cyano-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]benzamide (PubChem CID 2558654) has the molecular formula C22H26N3O2+ and a molecular weight of 364.47 g/mol. Its IUPAC name is 4-cyano-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]benzamide
PubChem CID2558654
Molecular FormulaC22H26N3O2+
Molecular Weight364.47 g/mol
Exact Mass364.20
IUPAC Name4-cyano-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]benzamide
SMILESCOc1ccc([C@@H](CNC(=O)c2ccc(C#N)cc2)[NH+]2CCCCC2)cc1
InChIInChI=1S/C22H25N3O2/c1-27-20-11-9-18(10-12-20)21(25-13-3-2-4-14-25)16-24-22(26)19-7-5-17(15-23)6-8-19/h5-12,21H,2-4,13-14,16H2,1H3,(H,24,26)/p+1/t21-/m1/s1
InChIKeyOEPJTIFGJLKJRQ-OAQYLSRUSA-O
XLogP2.11
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzamide
CID 7496626
4-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-nitrobenzamide
CID 7930123
2-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide
CID 2494641
N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9460751
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide
CID 7285887
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-methylbenzamide
CID 7496511
4-ethoxy-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzamide
CID 8701609
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,4-dimethoxybenzamide
CID 7496469
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 7930117
N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-2-naphthalen-2-yloxyacetamide
CID 7594380
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3,5-dimethoxybenzamide
CID 9404067
1-N-(4-cyanophenyl)-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050095

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]benzamide?
The IUPAC name of 4-cyano-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]benzamide (CID 2558654) is 4-cyano-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]benzamide.
What is the SMILES notation for 4-cyano-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]benzamide?
The canonical SMILES for 4-cyano-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]benzamide is COc1ccc([C@@H](CNC(=O)c2ccc(C#N)cc2)[NH+]2CCCCC2)cc1.
What is the InChIKey of 4-cyano-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]benzamide?
The InChIKey is OEPJTIFGJLKJRQ-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H25N3O2/c1-27-20-11-9-18(10-12-20)21(25-13-3-2-4-14-25)16-24-22(26)19-7-5-17(15-23)6-8-19/h5-12,21H,2-4,13-14,16H2,1H3,(H,24,26)/p+1/t21-/m1/s1.
What are the key properties of 4-cyano-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]benzamide?
4-cyano-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]benzamide has a molecular weight of 364.47 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]benzamide is sourced from PubChem (CID 2558654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).