1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one

C18H26N2O3 — CID 3309155

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H26N2O3/c1-2-3-4-5-18(21)20-10-8-19(9-11-20)13-15-6-7-16-17(12-15)23-14-22-16/h6-7,12H,2-5,8-11,13-14H2,1H3
InChIKeyBZWCGYYIMOJLQT-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.64
Rot. Bonds6

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one (PubChem CID 3309155) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
PubChem CID3309155
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H26N2O3/c1-2-3-4-5-18(21)20-10-8-19(9-11-20)13-15-6-7-16-17(12-15)23-14-22-16/h6-7,12H,2-5,8-11,13-14H2,1H3
InChIKeyBZWCGYYIMOJLQT-UHFFFAOYSA-N
XLogP2.64
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(butylamino)ethanone
CID 108993053
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(2-methylphenyl)butan-1-one
CID 110413622
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one
CID 66571170
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 109014526
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-ethylanilino)propan-1-one
CID 109029226
cis-(2R,3S)-2-[7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 162941102
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145
4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide
CID 3192015
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 2315916
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110768964
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one (CID 3309155) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one is CCCCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one?
The InChIKey is BZWCGYYIMOJLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-3-4-5-18(21)20-10-8-19(9-11-20)13-15-6-7-16-17(12-15)23-14-22-16/h6-7,12H,2-5,8-11,13-14H2,1H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one has a molecular weight of 318.42 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 3309155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).