4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid

C23H27NO6 — CID 11189142

IUPAC4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(CC2CCN(CC3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C21H25NO2.C2H2O4/c1-2-6-17(7-3-1)14-18-10-12-22(13-11-18)15-19-16-23-20-8-4-5-9-21(20)24-19;3-1(4)2(5)6/h1-9,18-19H,10-16H2;(H,3,4)(H,5,6)
InChIKeyIVKHYKVMQHNTIU-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.94
Rot. Bonds4

About 4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid

4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid (PubChem CID 11189142) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid.

Molecular Properties

Compound Name4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid
PubChem CID11189142
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(CC2CCN(CC3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C21H25NO2.C2H2O4/c1-2-6-17(7-3-1)14-18-10-12-22(13-11-18)15-19-16-23-20-8-4-5-9-21(20)24-19;3-1(4)2(5)6/h1-9,18-19H,10-16H2;(H,3,4)(H,5,6)
InChIKeyIVKHYKVMQHNTIU-UHFFFAOYSA-N
XLogP2.94
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
(4S)-4-benzyl-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one;sulfane
CID 159611400
4-benzyl-1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidine
CID 11220953
1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]imidazolidin-2-one
CID 15839670
N-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-phenylbenzamide
CID 118523555
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethylamino]ethanol
CID 123316472
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]isoindole-1,3-dione
CID 10811319
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]methanamine
CID 21241617
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-one
CID 13253821
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid?
The IUPAC name of 4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid (CID 11189142) is 4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid.
What is the SMILES notation for 4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid?
The canonical SMILES for 4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid is O=C(O)C(=O)O.c1ccc(CC2CCN(CC3COc4ccccc4O3)CC2)cc1.
What is the InChIKey of 4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid?
The InChIKey is IVKHYKVMQHNTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2.C2H2O4/c1-2-6-17(7-3-1)14-18-10-12-22(13-11-18)15-19-16-23-20-8-4-5-9-21(20)24-19;3-1(4)2(5)6/h1-9,18-19H,10-16H2;(H,3,4)(H,5,6).
What are the key properties of 4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid?
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid has a molecular weight of 413.47 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid is sourced from PubChem (CID 11189142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).