1-[4-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]piperazin-1-yl]hexan-1-one

C21H32N2O3 — CID 90769640

IUPAC1-[4-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]piperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCN(CCCc2cccc3c2OCCO3)CC1
InChIInChI=1S/C21H32N2O3/c1-2-3-4-10-20(24)23-14-12-22(13-15-23)11-6-8-18-7-5-9-19-21(18)26-17-16-25-19/h5,7,9H,2-4,6,8,10-17H2,1H3
InChIKeyIQPIWEMECBWMKN-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.11
Rot. Bonds8

About 1-[4-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]piperazin-1-yl]hexan-1-one

1-[4-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]piperazin-1-yl]hexan-1-one (PubChem CID 90769640) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[4-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[4-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]piperazin-1-yl]hexan-1-one
PubChem CID90769640
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name1-[4-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]piperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCN(CCCc2cccc3c2OCCO3)CC1
InChIInChI=1S/C21H32N2O3/c1-2-3-4-10-20(24)23-14-12-22(13-15-23)11-6-8-18-7-5-9-19-21(18)26-17-16-25-19/h5,7,9H,2-4,6,8,10-17H2,1H3
InChIKeyIQPIWEMECBWMKN-UHFFFAOYSA-N
XLogP3.11
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]piperazin-1-yl]hexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]butan-1-one
CID 110413324
2-(1,3-benzodioxol-4-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 110849867
3-(1,3-benzodioxol-4-yl)-1-morpholin-4-ylpropan-1-one
CID 110849296
1-(4-pentylpiperazin-1-yl)-2-phenylethanone
CID 113075097
2-[4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 51120604
1-(4-octylpiperazin-1-yl)butan-1-one
CID 170041976
1-(azepan-1-yl)-3-(1,3-benzodioxol-4-yl)propan-1-one
CID 110856289
1-[18,39-di(dodecanoyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaen-12-yl]dodecan-1-one
CID 101051038
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
N-benzyl-5-(2,3-dihydro-1,4-benzodioxin-5-yl)pentanamide
CID 54570517
1-[4-(2-hydroxyethyl)piperazin-1-yl]decan-1-one
CID 43417107
3-(1,3-benzodioxol-4-yl)-1-piperazin-1-ylpropan-1-one
CID 110833385

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]piperazin-1-yl]hexan-1-one?
The IUPAC name of 1-[4-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]piperazin-1-yl]hexan-1-one (CID 90769640) is 1-[4-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[4-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]piperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-[4-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]piperazin-1-yl]hexan-1-one is CCCCCC(=O)N1CCN(CCCc2cccc3c2OCCO3)CC1.
What is the InChIKey of 1-[4-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]piperazin-1-yl]hexan-1-one?
The InChIKey is IQPIWEMECBWMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-2-3-4-10-20(24)23-14-12-22(13-15-23)11-6-8-18-7-5-9-19-21(18)26-17-16-25-19/h5,7,9H,2-4,6,8,10-17H2,1H3.
What are the key properties of 1-[4-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]piperazin-1-yl]hexan-1-one?
1-[4-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]piperazin-1-yl]hexan-1-one has a molecular weight of 360.50 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 90769640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).