1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethane-1,2-dione

C21H29N3O4 — CID 108523594

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethane-1,2-dione
SMILESCCC1CCCCN1C(=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H29N3O4/c1-2-17-5-3-4-8-24(17)21(26)20(25)23-11-9-22(10-12-23)14-16-6-7-18-19(13-16)28-15-27-18/h6-7,13,17H,2-5,8-12,14-15H2,1H3
InChIKeyQPYFAMRVSOPRSK-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.85
Rot. Bonds3

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethane-1,2-dione

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethane-1,2-dione (PubChem CID 108523594) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethane-1,2-dione
PubChem CID108523594
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethane-1,2-dione
SMILESCCC1CCCCN1C(=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H29N3O4/c1-2-17-5-3-4-8-24(17)21(26)20(25)23-11-9-22(10-12-23)14-16-6-7-18-19(13-16)28-15-27-18/h6-7,13,17H,2-5,8-12,14-15H2,1H3
InChIKeyQPYFAMRVSOPRSK-UHFFFAOYSA-N
XLogP1.85
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-1-(2-ethylpiperidin-1-yl)ethanone
CID 86911654
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethanone
CID 17413435
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethanone
CID 30639729
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
CID 31489752
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methyl-2,3-dihydroindol-1-yl)ethane-1,2-dione
CID 108531592
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-ethylpiperidin-1-yl]prop-2-en-1-one
CID 692638

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethane-1,2-dione (CID 108523594) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethane-1,2-dione is CCC1CCCCN1C(=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethane-1,2-dione?
The InChIKey is QPYFAMRVSOPRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-2-17-5-3-4-8-24(17)21(26)20(25)23-11-9-22(10-12-23)14-16-6-7-18-19(13-16)28-15-27-18/h6-7,13,17H,2-5,8-12,14-15H2,1H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethane-1,2-dione?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethane-1,2-dione has a molecular weight of 387.48 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 108523594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).