2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide

C24H30N2O3 — CID 124820587

IUPAC2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
SMILESCC[C@H](NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2)c1ccc(C)cc1
InChIInChI=1S/C24H30N2O3/c1-3-20(18-8-6-17(2)7-9-18)25-24(27)16-26-12-4-5-21(26)19-10-11-22-23(15-19)29-14-13-28-22/h6-11,15,20-21H,3-5,12-14,16H2,1-2H3,(H,25,27)/t20-,21-/m0/s1
InChIKeyKFGFQGSULJITOG-SFTDATJTSA-N
MW394.52 g/mol
LogP4.17
Rot. Bonds6

About 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide

2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide (PubChem CID 124820587) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
PubChem CID124820587
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
SMILESCC[C@H](NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2)c1ccc(C)cc1
InChIInChI=1S/C24H30N2O3/c1-3-20(18-8-6-17(2)7-9-18)25-24(27)16-26-12-4-5-21(26)19-10-11-22-23(15-19)29-14-13-28-22/h6-11,15,20-21H,3-5,12-14,16H2,1-2H3,(H,25,27)/t20-,21-/m0/s1
InChIKeyKFGFQGSULJITOG-SFTDATJTSA-N
XLogP4.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.17
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-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 26520874
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-[(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-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide
CID 124819767
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9444879
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 51223853
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-(2,4,6-trimethylphenyl)acetamide
CID 9445163
N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 11943770
N-[1-(1-benzofuran-2-yl)ethyl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 17418827
N-(2-chloro-4-methylphenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9444909

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
The IUPAC name of 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide (CID 124820587) is 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide.
What is the SMILES notation for 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
The canonical SMILES for 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide is CC[C@H](NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2)c1ccc(C)cc1.
What is the InChIKey of 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
The InChIKey is KFGFQGSULJITOG-SFTDATJTSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-3-20(18-8-6-17(2)7-9-18)25-24(27)16-26-12-4-5-21(26)19-10-11-22-23(15-19)29-14-13-28-22/h6-11,15,20-21H,3-5,12-14,16H2,1-2H3,(H,25,27)/t20-,21-/m0/s1.
What are the key properties of 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide has a molecular weight of 394.52 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide is sourced from PubChem (CID 124820587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).