1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone

C16H22N2O3 — CID 80546008

IUPAC1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
SMILESCCNCC1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H22N2O3/c1-2-17-10-12-5-7-18(8-6-12)16(19)13-3-4-14-15(9-13)21-11-20-14/h3-4,9,12,17H,2,5-8,10-11H2,1H3
InChIKeyIWBQHRSACODJSO-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.88
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone (PubChem CID 80546008) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
PubChem CID80546008
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
SMILESCCNCC1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H22N2O3/c1-2-17-10-12-5-7-18(8-6-12)16(19)13-3-4-14-15(9-13)21-11-20-14/h3-4,9,12,17H,2,5-8,10-11H2,1H3
InChIKeyIWBQHRSACODJSO-UHFFFAOYSA-N
XLogP1.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(aminooxymethyl)piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 39377171
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
methyl N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]carbamate
CID 110821565
N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-ethylbutanamide
CID 110821563
(3,4-diethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119644683
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
(4-bromophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551597
(3,4-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646390
1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81465868
1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone
CID 84582371
N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-4-ethoxybenzamide
CID 108551927

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone (CID 80546008) is 1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone is CCNCC1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is IWBQHRSACODJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-17-10-12-5-7-18(8-6-12)16(19)13-3-4-14-15(9-13)21-11-20-14/h3-4,9,12,17H,2,5-8,10-11H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone has a molecular weight of 290.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 80546008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).