8-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde

C14H18N2O3 — CID 117410428

IUPAC8-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESO=Cc1ccc(CN2CCNCC2)c2c1OCCO2
InChIInChI=1S/C14H18N2O3/c17-10-12-2-1-11(9-16-5-3-15-4-6-16)13-14(12)19-8-7-18-13/h1-2,10,15H,3-9H2
InChIKeyDBGAOUJXYSJNBV-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.68
Rot. Bonds3

About 8-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde

8-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (PubChem CID 117410428) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 8-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.

Molecular Properties

Compound Name8-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
PubChem CID117410428
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name8-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESO=Cc1ccc(CN2CCNCC2)c2c1OCCO2
InChIInChI=1S/C14H18N2O3/c17-10-12-2-1-11(9-16-5-3-15-4-6-16)13-14(12)19-8-7-18-13/h1-2,10,15H,3-9H2
InChIKeyDBGAOUJXYSJNBV-UHFFFAOYSA-N
XLogP0.68
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.68
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-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine
CID 117425558
1-[(7-chloro-1,3-benzodioxol-4-yl)methyl]piperazine
CID 117390064
5-methoxy-2-(piperazin-1-ylmethyl)benzaldehyde
CID 117340822
1-[(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
CID 117410722
5-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117379256
1-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazine
CID 117410914
1-[2-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]ethyl]piperazine
CID 117472279
4-fluoro-3-(piperazin-1-ylmethyl)benzaldehyde
CID 105479101
9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 117376028
9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 117344751
1-[(2-ethyl-5-methylphenyl)methyl]piperazine
CID 117311481
1-[(2-ethylphenyl)methyl]piperazine
CID 62415674

Frequently Asked Questions

What is the IUPAC name of 8-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The IUPAC name of 8-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (CID 117410428) is 8-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.
What is the SMILES notation for 8-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The canonical SMILES for 8-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is O=Cc1ccc(CN2CCNCC2)c2c1OCCO2.
What is the InChIKey of 8-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The InChIKey is DBGAOUJXYSJNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-10-12-2-1-11(9-16-5-3-15-4-6-16)13-14(12)19-8-7-18-13/h1-2,10,15H,3-9H2.
What are the key properties of 8-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
8-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde has a molecular weight of 262.31 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is sourced from PubChem (CID 117410428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).