[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3-methylpiperidin-3-yl)ethyl] acetate

C18H25NO4 — CID 90843458

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3-methylpiperidin-3-yl)ethyl] acetate
SMILESCC(=O)OC(CC1COc2ccccc2O1)C1(C)CCCNC1
InChIInChI=1S/C18H25NO4/c1-13(20)22-17(18(2)8-5-9-19-12-18)10-14-11-21-15-6-3-4-7-16(15)23-14/h3-4,6-7,14,17,19H,5,8-12H2,1-2H3
InChIKeyYHUZMEPBKFSPSW-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.54
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3-methylpiperidin-3-yl)ethyl] acetate

[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3-methylpiperidin-3-yl)ethyl] acetate (PubChem CID 90843458) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3-methylpiperidin-3-yl)ethyl] acetate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3-methylpiperidin-3-yl)ethyl] acetate
PubChem CID90843458
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3-methylpiperidin-3-yl)ethyl] acetate
SMILESCC(=O)OC(CC1COc2ccccc2O1)C1(C)CCCNC1
InChIInChI=1S/C18H25NO4/c1-13(20)22-17(18(2)8-5-9-19-12-18)10-14-11-21-15-6-3-4-7-16(15)23-14/h3-4,6-7,14,17,19H,5,8-12H2,1-2H3
InChIKeyYHUZMEPBKFSPSW-UHFFFAOYSA-N
XLogP2.54
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119679855
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-hydroxyethyl] carbamate
CID 3037937
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propanoic acid
CID 43237423
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpiperidin-4-yl]-N-methylacetamide
CID 121418596
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60683085
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-3-carboxamide
CID 61249148
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-(2-methylpropyl)acetamide
CID 29140761
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914844
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl] acetate
CID 129391816
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]acetate
CID 7304761
2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-pyrrolidin-3-ylethoxy]ethanol
CID 66727166

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3-methylpiperidin-3-yl)ethyl] acetate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3-methylpiperidin-3-yl)ethyl] acetate (CID 90843458) is [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3-methylpiperidin-3-yl)ethyl] acetate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3-methylpiperidin-3-yl)ethyl] acetate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3-methylpiperidin-3-yl)ethyl] acetate is CC(=O)OC(CC1COc2ccccc2O1)C1(C)CCCNC1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3-methylpiperidin-3-yl)ethyl] acetate?
The InChIKey is YHUZMEPBKFSPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13(20)22-17(18(2)8-5-9-19-12-18)10-14-11-21-15-6-3-4-7-16(15)23-14/h3-4,6-7,14,17,19H,5,8-12H2,1-2H3.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3-methylpiperidin-3-yl)ethyl] acetate?
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3-methylpiperidin-3-yl)ethyl] acetate has a molecular weight of 319.40 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3-methylpiperidin-3-yl)ethyl] acetate is sourced from PubChem (CID 90843458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).