N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide

C22H25ClN2O3 — CID 124732454

IUPACN-[(1R)-1-(2-chlorophenyl)ethyl]-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
SMILESC[C@@H](NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2)c1ccccc1Cl
InChIInChI=1S/C22H25ClN2O3/c1-15(17-5-2-3-6-18(17)23)24-22(26)14-25-10-4-7-19(25)16-8-9-20-21(13-16)28-12-11-27-20/h2-3,5-6,8-9,13,15,19H,4,7,10-12,14H2,1H3,(H,24,26)/t15-,19+/m1/s1
InChIKeyJOWNEGHEEXCMOV-BEFAXECRSA-N
MW400.91 g/mol
LogP4.13
Rot. Bonds5

About N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide

N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide (PubChem CID 124732454) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-chlorophenyl)ethyl]-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
PubChem CID124732454
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC NameN-[(1R)-1-(2-chlorophenyl)ethyl]-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
SMILESC[C@@H](NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2)c1ccccc1Cl
InChIInChI=1S/C22H25ClN2O3/c1-15(17-5-2-3-6-18(17)23)24-22(26)14-25-10-4-7-19(25)16-8-9-20-21(13-16)28-12-11-27-20/h2-3,5-6,8-9,13,15,19H,4,7,10-12,14H2,1H3,(H,24,26)/t15-,19+/m1/s1
InChIKeyJOWNEGHEEXCMOV-BEFAXECRSA-N
XLogP4.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 26520991
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9434707
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide
CID 124819767
N-[1-(1-benzofuran-2-yl)ethyl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 17418827
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 124728540
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 124741942
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 51223853
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 11933479
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 11933477
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 26515050
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 98600763
2-[1-(2-chlorophenyl)ethyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 60505573

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide (CID 124732454) is N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide is C[C@@H](NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2)c1ccccc1Cl.
What is the InChIKey of N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide?
The InChIKey is JOWNEGHEEXCMOV-BEFAXECRSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-15(17-5-2-3-6-18(17)23)24-22(26)14-25-10-4-7-19(25)16-8-9-20-21(13-16)28-12-11-27-20/h2-3,5-6,8-9,13,15,19H,4,7,10-12,14H2,1H3,(H,24,26)/t15-,19+/m1/s1.
What are the key properties of N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide?
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 400.91 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 124732454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).