N-(2-cyanoethyl)-2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-N-phenylacetamide

C22H25N3O — CID 51728114

IUPACN-(2-cyanoethyl)-2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-N-phenylacetamide
SMILESCc1ccc([C@@H]2CCCN2CC(=O)N(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C22H25N3O/c1-18-10-12-19(13-11-18)21-9-5-15-24(21)17-22(26)25(16-6-14-23)20-7-3-2-4-8-20/h2-4,7-8,10-13,21H,5-6,9,15-17H2,1H3/t21-/m0/s1
InChIKeyAAJDVEFRWUBMQJ-NRFANRHFSA-N
MW347.46 g/mol
LogP4.08
Rot. Bonds6

About N-(2-cyanoethyl)-2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-N-phenylacetamide

N-(2-cyanoethyl)-2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-N-phenylacetamide (PubChem CID 51728114) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-N-phenylacetamide
PubChem CID51728114
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC NameN-(2-cyanoethyl)-2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-N-phenylacetamide
SMILESCc1ccc([C@@H]2CCCN2CC(=O)N(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C22H25N3O/c1-18-10-12-19(13-11-18)21-9-5-15-24(21)17-22(26)25(16-6-14-23)20-7-3-2-4-8-20/h2-4,7-8,10-13,21H,5-6,9,15-17H2,1H3/t21-/m0/s1
InChIKeyAAJDVEFRWUBMQJ-NRFANRHFSA-N
XLogP4.08
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-benzylpyrrolidin-1-yl)-N-(2-cyanoethyl)-N-phenylacetamide
CID 47019444
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 24613826
N-(2-cyanoethyl)-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 47010684
N-(2-cyanoethyl)-N-phenyl-2-(4-phenylpiperidin-1-yl)acetamide
CID 134001832
ethyl 2-(N-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]acetyl]anilino)acetate
CID 47019495
N,N-bis(2-cyanoethyl)-2-[2-(4-methoxyphenyl)azepan-1-yl]acetamide
CID 60570471
N-(2-cyanoethyl)-2-cyclohexyl-N-phenylacetamide
CID 28780447
1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441928
N-(2-cyanoethyl)-2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 39973526
2-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 37301071
N-(2-cyanoethyl)-N-(4-methylphenyl)benzamide
CID 2429232
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-ethyl-N-phenylacetamide
CID 47014042

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-N-phenylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-N-phenylacetamide (CID 51728114) is N-(2-cyanoethyl)-2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-N-phenylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-N-phenylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-N-phenylacetamide is Cc1ccc([C@@H]2CCCN2CC(=O)N(CCC#N)c2ccccc2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-N-phenylacetamide?
The InChIKey is AAJDVEFRWUBMQJ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25N3O/c1-18-10-12-19(13-11-18)21-9-5-15-24(21)17-22(26)25(16-6-14-23)20-7-3-2-4-8-20/h2-4,7-8,10-13,21H,5-6,9,15-17H2,1H3/t21-/m0/s1.
What are the key properties of N-(2-cyanoethyl)-2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-N-phenylacetamide?
N-(2-cyanoethyl)-2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-N-phenylacetamide has a molecular weight of 347.46 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 51728114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).