2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide

C20H23NO3 — CID 2196918

IUPAC2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESC[C@H](CCc1ccccc1)NC(=O)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H23NO3/c1-15(11-12-16-7-3-2-4-8-16)21-20(22)13-17-14-23-18-9-5-6-10-19(18)24-17/h2-10,15,17H,11-14H2,1H3,(H,21,22)/t15-,17+/m1/s1
InChIKeyDABQFBPMUODQIS-WBVHZDCISA-N
MW325.41 g/mol
LogP3.35
Rot. Bonds6

About 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide

2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide (PubChem CID 2196918) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
PubChem CID2196918
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESC[C@H](CCc1ccccc1)NC(=O)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C20H23NO3/c1-15(11-12-16-7-3-2-4-8-16)21-20(22)13-17-14-23-18-9-5-6-10-19(18)24-17/h2-10,15,17H,11-14H2,1H3,(H,21,22)/t15-,17+/m1/s1
InChIKeyDABQFBPMUODQIS-WBVHZDCISA-N
XLogP3.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide with MolForge

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Related Compounds

[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2436876
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-(2-methylpropyl)acetamide
CID 29140761
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid
CID 2850688
N-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2921902
2-morpholin-2-yl-N-(4-phenylbutan-2-yl)acetamide
CID 66428944
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
benzyl N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]carbamate
CID 38450481
2-(azetidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 64611423
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid
CID 66136945
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-phenylethyl)urea
CID 51290930
N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide
CID 6593594

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide (CID 2196918) is 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide is C[C@H](CCc1ccccc1)NC(=O)C[C@H]1COc2ccccc2O1.
What is the InChIKey of 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The InChIKey is DABQFBPMUODQIS-WBVHZDCISA-N. The full InChI is InChI=1S/C20H23NO3/c1-15(11-12-16-7-3-2-4-8-16)21-20(22)13-17-14-23-18-9-5-6-10-19(18)24-17/h2-10,15,17H,11-14H2,1H3,(H,21,22)/t15-,17+/m1/s1.
What are the key properties of 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide has a molecular weight of 325.41 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 2196918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).