2-(1,3-benzodioxol-5-yl)-1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone

C20H23N3O3 — CID 127246775

IUPAC2-(1,3-benzodioxol-5-yl)-1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
SMILESCN(C)c1cc(C2CCCN2C(=O)Cc2ccc3c(c2)OCO3)ccn1
InChIInChI=1S/C20H23N3O3/c1-22(2)19-12-15(7-8-21-19)16-4-3-9-23(16)20(24)11-14-5-6-17-18(10-14)26-13-25-17/h5-8,10,12,16H,3-4,9,11,13H2,1-2H3
InChIKeyJIKNWWYSRKVTEG-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.78
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone (PubChem CID 127246775) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
PubChem CID127246775
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
SMILESCN(C)c1cc(C2CCCN2C(=O)Cc2ccc3c(c2)OCO3)ccn1
InChIInChI=1S/C20H23N3O3/c1-22(2)19-12-15(7-8-21-19)16-4-3-9-23(16)20(24)11-14-5-6-17-18(10-14)26-13-25-17/h5-8,10,12,16H,3-4,9,11,13H2,1-2H3
InChIKeyJIKNWWYSRKVTEG-UHFFFAOYSA-N
XLogP2.78
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 127246800
1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone
CID 124980402
1-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
CID 124984928
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46693300
2-(1,3-benzodioxol-5-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 56817847
1-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
CID 124943361
2-[2-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 124997560
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78807045
1,3-benzodioxol-5-yl-[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]methanone
CID 124955424
2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 124975797
1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 127246797
(5-cyclopropyl-1,2-oxazol-3-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone
CID 175652507

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone (CID 127246775) is 2-(1,3-benzodioxol-5-yl)-1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone is CN(C)c1cc(C2CCCN2C(=O)Cc2ccc3c(c2)OCO3)ccn1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone?
The InChIKey is JIKNWWYSRKVTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-22(2)19-12-15(7-8-21-19)16-4-3-9-23(16)20(24)11-14-5-6-17-18(10-14)26-13-25-17/h5-8,10,12,16H,3-4,9,11,13H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone has a molecular weight of 353.42 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 127246775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).