[3-[2-(dimethylamino)ethyl]pyrrolidin-1-yl]-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-3-yl)methanone

C17H24N2O4 — CID 167952565

IUPAC[3-[2-(dimethylamino)ethyl]pyrrolidin-1-yl]-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESCN(C)CCC1CCN(C(=O)C2COc3ccc(O)cc3O2)C1
InChIInChI=1S/C17H24N2O4/c1-18(2)7-5-12-6-8-19(10-12)17(21)16-11-22-14-4-3-13(20)9-15(14)23-16/h3-4,9,12,16,20H,5-8,10-11H2,1-2H3
InChIKeyHJWXJMNSFNKCBQ-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.33
Rot. Bonds4

About [3-[2-(dimethylamino)ethyl]pyrrolidin-1-yl]-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-3-yl)methanone

[3-[2-(dimethylamino)ethyl]pyrrolidin-1-yl]-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-3-yl)methanone (PubChem CID 167952565) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]pyrrolidin-1-yl]-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-3-yl)methanone.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethyl]pyrrolidin-1-yl]-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
PubChem CID167952565
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name[3-[2-(dimethylamino)ethyl]pyrrolidin-1-yl]-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESCN(C)CCC1CCN(C(=O)C2COc3ccc(O)cc3O2)C1
InChIInChI=1S/C17H24N2O4/c1-18(2)7-5-12-6-8-19(10-12)17(21)16-11-22-14-4-3-13(20)9-15(14)23-16/h3-4,9,12,16,20H,5-8,10-11H2,1-2H3
InChIKeyHJWXJMNSFNKCBQ-UHFFFAOYSA-N
XLogP1.33
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541069
2,3-dihydro-1,4-benzodioxin-3-yl-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62371476
[(3R)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86318992
2,3-dihydro-1,4-benzodioxin-3-yl-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501581
[(3R)-3-(aminomethyl)piperidin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86325084
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 97121021
1-(3-benzylpyrrolidin-1-yl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 154849568
3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 126941992
6-tert-butyl-3-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944221
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777489
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032725

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethyl]pyrrolidin-1-yl]-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The IUPAC name of [3-[2-(dimethylamino)ethyl]pyrrolidin-1-yl]-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-3-yl)methanone (CID 167952565) is [3-[2-(dimethylamino)ethyl]pyrrolidin-1-yl]-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-3-yl)methanone.
What is the SMILES notation for [3-[2-(dimethylamino)ethyl]pyrrolidin-1-yl]-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The canonical SMILES for [3-[2-(dimethylamino)ethyl]pyrrolidin-1-yl]-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-3-yl)methanone is CN(C)CCC1CCN(C(=O)C2COc3ccc(O)cc3O2)C1.
What is the InChIKey of [3-[2-(dimethylamino)ethyl]pyrrolidin-1-yl]-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The InChIKey is HJWXJMNSFNKCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-18(2)7-5-12-6-8-19(10-12)17(21)16-11-22-14-4-3-13(20)9-15(14)23-16/h3-4,9,12,16,20H,5-8,10-11H2,1-2H3.
What are the key properties of [3-[2-(dimethylamino)ethyl]pyrrolidin-1-yl]-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
[3-[2-(dimethylamino)ethyl]pyrrolidin-1-yl]-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-3-yl)methanone has a molecular weight of 320.39 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethyl]pyrrolidin-1-yl]-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-3-yl)methanone is sourced from PubChem (CID 167952565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).