5-(1,3-benzodioxol-5-yl)-4-piperazin-1-ylpentanal

C16H22N2O3 — CID 174791796

IUPAC5-(1,3-benzodioxol-5-yl)-4-piperazin-1-ylpentanal
SMILESO=CCCC(Cc1ccc2c(c1)OCO2)N1CCNCC1
InChIInChI=1S/C16H22N2O3/c19-9-1-2-14(18-7-5-17-6-8-18)10-13-3-4-15-16(11-13)21-12-20-15/h3-4,9,11,14,17H,1-2,5-8,10,12H2
InChIKeyBCUAYIKHJOLHNC-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.21
Rot. Bonds6

About 5-(1,3-benzodioxol-5-yl)-4-piperazin-1-ylpentanal

5-(1,3-benzodioxol-5-yl)-4-piperazin-1-ylpentanal (PubChem CID 174791796) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-4-piperazin-1-ylpentanal.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-4-piperazin-1-ylpentanal
PubChem CID174791796
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name5-(1,3-benzodioxol-5-yl)-4-piperazin-1-ylpentanal
SMILESO=CCCC(Cc1ccc2c(c1)OCO2)N1CCNCC1
InChIInChI=1S/C16H22N2O3/c19-9-1-2-14(18-7-5-17-6-8-18)10-13-3-4-15-16(11-13)21-12-20-15/h3-4,9,11,14,17H,1-2,5-8,10,12H2
InChIKeyBCUAYIKHJOLHNC-UHFFFAOYSA-N
XLogP1.21
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]piperidine
CID 176959544
1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-ol
CID 82303720
1-[(1S)-1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171297096
1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-one
CID 82302670
1-[(1R)-1-(1,3-benzodioxol-5-yl)-2-cyclopropylethyl]piperazine
CID 171297111
1-[(1R)-1-(1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride
CID 171297110
4-(1,3-benzodioxol-5-ylmethyl)piperidine
CID 17039498
1-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171181589
(4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypentanal
CID 174832405
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;piperidine
CID 22935367
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-piperazin-1-ylacetamide
CID 28507243

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-4-piperazin-1-ylpentanal?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-4-piperazin-1-ylpentanal (CID 174791796) is 5-(1,3-benzodioxol-5-yl)-4-piperazin-1-ylpentanal.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-4-piperazin-1-ylpentanal?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-4-piperazin-1-ylpentanal is O=CCCC(Cc1ccc2c(c1)OCO2)N1CCNCC1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-4-piperazin-1-ylpentanal?
The InChIKey is BCUAYIKHJOLHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-9-1-2-14(18-7-5-17-6-8-18)10-13-3-4-15-16(11-13)21-12-20-15/h3-4,9,11,14,17H,1-2,5-8,10,12H2.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-4-piperazin-1-ylpentanal?
5-(1,3-benzodioxol-5-yl)-4-piperazin-1-ylpentanal has a molecular weight of 290.36 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-4-piperazin-1-ylpentanal is sourced from PubChem (CID 174791796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).