N-(2-cyanoethyl)-2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide

C22H27N3O3 — CID 39973526

IUPACN-(2-cyanoethyl)-2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCCOc1ccc([C@@H]2CCCN2CC(=O)N(CCC#N)Cc2ccco2)cc1
InChIInChI=1S/C22H27N3O3/c1-2-27-19-10-8-18(9-11-19)21-7-3-13-24(21)17-22(26)25(14-5-12-23)16-20-6-4-15-28-20/h4,6,8-11,15,21H,2-3,5,7,13-14,16-17H2,1H3/t21-/m0/s1
InChIKeyHAQDSLUNVCBZNU-NRFANRHFSA-N
MW381.48 g/mol
LogP3.76
Rot. Bonds9

About N-(2-cyanoethyl)-2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide

N-(2-cyanoethyl)-2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 39973526) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID39973526
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-(2-cyanoethyl)-2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCCOc1ccc([C@@H]2CCCN2CC(=O)N(CCC#N)Cc2ccco2)cc1
InChIInChI=1S/C22H27N3O3/c1-2-27-19-10-8-18(9-11-19)21-7-3-13-24(21)17-22(26)25(14-5-12-23)16-20-6-4-15-28-20/h4,6,8-11,15,21H,2-3,5,7,13-14,16-17H2,1H3/t21-/m0/s1
InChIKeyHAQDSLUNVCBZNU-NRFANRHFSA-N
XLogP3.76
TPSA69.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-bis(2-cyanoethyl)-2-[2-(4-methoxyphenyl)azepan-1-yl]acetamide
CID 60570471
N-(2-cyanoethyl)-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 47010684
N-(2-cyanopropyl)-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-ethylacetamide
CID 87014367
(3S)-1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 94409683
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)butanamide
CID 60520035
N-(2-cyanoethyl)-2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-N-phenylacetamide
CID 51728114
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 166434939
2-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide
CID 63679913
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 8616057
1-(2,6-dimethylpiperidin-1-yl)-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 47014126
2-(4-ethoxyphenyl)sulfanyl-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)acetamide
CID 86840515
N,N-dibutyl-2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 174948159

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide (CID 39973526) is N-(2-cyanoethyl)-2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide is CCOc1ccc([C@@H]2CCCN2CC(=O)N(CCC#N)Cc2ccco2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is HAQDSLUNVCBZNU-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-2-27-19-10-8-18(9-11-19)21-7-3-13-24(21)17-22(26)25(14-5-12-23)16-20-6-4-15-28-20/h4,6,8-11,15,21H,2-3,5,7,13-14,16-17H2,1H3/t21-/m0/s1.
What are the key properties of N-(2-cyanoethyl)-2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide?
N-(2-cyanoethyl)-2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 381.48 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 39973526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).