2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide

C25H31N3O4 — CID 40817160

IUPAC2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN(C)CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H31N3O4/c1-17-6-4-7-18(2)25(17)26-23(29)15-27(3)16-24(30)28-11-5-8-20(28)19-9-10-21-22(14-19)32-13-12-31-21/h4,6-7,9-10,14,20H,5,8,11-13,15-16H2,1-3H3,(H,26,29)/t20-/m1/s1
InChIKeyORRPHDAGNLDQJD-HXUWFJFHSA-N
MW437.54 g/mol
LogP3.31
Rot. Bonds6

About 2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide

2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 40817160) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide
PubChem CID40817160
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN(C)CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H31N3O4/c1-17-6-4-7-18(2)25(17)26-23(29)15-27(3)16-24(30)28-11-5-8-20(28)19-9-10-21-22(14-19)32-13-12-31-21/h4,6-7,9-10,14,20H,5,8,11-13,15-16H2,1-3H3,(H,26,29)/t20-/m1/s1
InChIKeyORRPHDAGNLDQJD-HXUWFJFHSA-N
XLogP3.31
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911598
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-acetamido-3-methylbenzoate
CID 18169983
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 51172206
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone
CID 17477504
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 9445163
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
2-[(4-chlorophenyl)methyl-methylamino]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 9348293
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethanone
CID 9348597
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
2-[1-(2-chlorophenyl)ethyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 60505573
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 94589847
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 51172225

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide (CID 40817160) is 2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN(C)CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is ORRPHDAGNLDQJD-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-17-6-4-7-18(2)25(17)26-23(29)15-27(3)16-24(30)28-11-5-8-20(28)19-9-10-21-22(14-19)32-13-12-31-21/h4,6-7,9-10,14,20H,5,8,11-13,15-16H2,1-3H3,(H,26,29)/t20-/m1/s1.
What are the key properties of 2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide?
2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 437.54 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 40817160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).