2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethylpiperidin-4-yl)ethanone

C18H25NO2 — CID 116568102

IUPAC2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethylpiperidin-4-yl)ethanone
SMILESCCC1(C(=O)CC2OCCc3ccccc32)CCNCC1
InChIInChI=1S/C18H25NO2/c1-2-18(8-10-19-11-9-18)17(20)13-16-15-6-4-3-5-14(15)7-12-21-16/h3-6,16,19H,2,7-13H2,1H3
InChIKeyFGTCYGHPHLRAHF-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.04
Rot. Bonds4

About 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethylpiperidin-4-yl)ethanone

2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethylpiperidin-4-yl)ethanone (PubChem CID 116568102) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethylpiperidin-4-yl)ethanone
PubChem CID116568102
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethylpiperidin-4-yl)ethanone
SMILESCCC1(C(=O)CC2OCCc3ccccc32)CCNCC1
InChIInChI=1S/C18H25NO2/c1-2-18(8-10-19-11-9-18)17(20)13-16-15-6-4-3-5-14(15)7-12-21-16/h3-6,16,19H,2,7-13H2,1H3
InChIKeyFGTCYGHPHLRAHF-UHFFFAOYSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 65421680
1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-one
CID 114984047
1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxy-3-methylpentan-2-one
CID 116746974
1-(3,4-dihydro-1H-isochromen-1-yl)-3-morpholin-2-ylpropan-2-one
CID 116586320
1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-1-[(2R)-2-methylpiperazin-1-yl]ethanone
CID 124570696
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid
CID 79425894
1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114977102
1-(3,4-dihydro-1H-isochromen-1-yl)-4-propoxybutan-2-one
CID 114984029
N-(1-amino-2-methylpropan-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 119524618
1-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-yl)-1-methoxypropan-2-one
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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethylpiperidin-4-yl)ethanone?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethylpiperidin-4-yl)ethanone (CID 116568102) is 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethylpiperidin-4-yl)ethanone.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethylpiperidin-4-yl)ethanone?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethylpiperidin-4-yl)ethanone is CCC1(C(=O)CC2OCCc3ccccc32)CCNCC1.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethylpiperidin-4-yl)ethanone?
The InChIKey is FGTCYGHPHLRAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-2-18(8-10-19-11-9-18)17(20)13-16-15-6-4-3-5-14(15)7-12-21-16/h3-6,16,19H,2,7-13H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethylpiperidin-4-yl)ethanone?
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethylpiperidin-4-yl)ethanone has a molecular weight of 287.40 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethylpiperidin-4-yl)ethanone is sourced from PubChem (CID 116568102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).