2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone

C16H21NO4 — CID 60955013

IUPAC2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
SMILESO=C(c1cccc2c1OCCO2)N1CCCCC1CCO
InChIInChI=1S/C16H21NO4/c18-9-7-12-4-1-2-8-17(12)16(19)13-5-3-6-14-15(13)21-11-10-20-14/h3,5-6,12,18H,1-2,4,7-11H2
InChIKeyBTBWFTVIFNWTMD-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.83
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone (PubChem CID 60955013) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
PubChem CID60955013
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
SMILESO=C(c1cccc2c1OCCO2)N1CCCCC1CCO
InChIInChI=1S/C16H21NO4/c18-9-7-12-4-1-2-8-17(12)16(19)13-5-3-6-14-15(13)21-11-10-20-14/h3,5-6,12,18H,1-2,4,7-11H2
InChIKeyBTBWFTVIFNWTMD-UHFFFAOYSA-N
XLogP1.83
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 63755916
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61408827
[2-(3-bromopropyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 80675959
[2-(chloromethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55187995
[(2R)-2-(aminomethyl)piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone
CID 124573517
2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 95603400
1,3-benzodioxol-4-yl-[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 95335478
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2H-tetrazol-5-yl)piperidin-1-yl]methanone
CID 167936088
2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95606100
2,3-dihydro-1,4-benzodioxin-5-yl-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746515
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 80503914
2H-chromen-3-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 110887040

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone (CID 60955013) is 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone is O=C(c1cccc2c1OCCO2)N1CCCCC1CCO.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone?
The InChIKey is BTBWFTVIFNWTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-9-7-12-4-1-2-8-17(12)16(19)13-5-3-6-14-15(13)21-11-10-20-14/h3,5-6,12,18H,1-2,4,7-11H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone has a molecular weight of 291.35 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 60955013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).