1-[3-[4-(1,3-benzodioxol-5-yl)phenoxy]propyl]piperidine

C21H25NO3 — CID 56657939

IUPAC1-[3-[4-(1,3-benzodioxol-5-yl)phenoxy]propyl]piperidine
SMILESc1cc(-c2ccc3c(c2)OCO3)ccc1OCCCN1CCCCC1
InChIInChI=1S/C21H25NO3/c1-2-11-22(12-3-1)13-4-14-23-19-8-5-17(6-9-19)18-7-10-20-21(15-18)25-16-24-20/h5-10,15H,1-4,11-14,16H2
InChIKeySJTLVMWWYORGEH-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.34
Rot. Bonds6

About 1-[3-[4-(1,3-benzodioxol-5-yl)phenoxy]propyl]piperidine

1-[3-[4-(1,3-benzodioxol-5-yl)phenoxy]propyl]piperidine (PubChem CID 56657939) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[3-[4-(1,3-benzodioxol-5-yl)phenoxy]propyl]piperidine.

Molecular Properties

Compound Name1-[3-[4-(1,3-benzodioxol-5-yl)phenoxy]propyl]piperidine
PubChem CID56657939
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name1-[3-[4-(1,3-benzodioxol-5-yl)phenoxy]propyl]piperidine
SMILESc1cc(-c2ccc3c(c2)OCO3)ccc1OCCCN1CCCCC1
InChIInChI=1S/C21H25NO3/c1-2-11-22(12-3-1)13-4-14-23-19-8-5-17(6-9-19)18-7-10-20-21(15-18)25-16-24-20/h5-10,15H,1-4,11-14,16H2
InChIKeySJTLVMWWYORGEH-UHFFFAOYSA-N
XLogP4.34
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.34
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-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
[4-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone
CID 10048663
1-(1,3-benzodioxol-5-yloxy)-2-(1,3-benzodioxol-5-yloxymethyl)-5-piperidin-1-ylpentan-2-ol
CID 3049012
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744
2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]piperazin-1-yl]pyrimidine
CID 13309342
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane
CID 82091513
6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydrochromen-4-one
CID 141317763
1-[5-(4-phenylphenoxy)pentyl]pyrrolidine
CID 11857856
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,3,6-tetrahydropyridine
CID 69137569
1-[3-[4-[4-(3-piperidin-1-ylprop-1-enyl)phenyl]phenoxy]propyl]piperidine
CID 68905693

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1,3-benzodioxol-5-yl)phenoxy]propyl]piperidine?
The IUPAC name of 1-[3-[4-(1,3-benzodioxol-5-yl)phenoxy]propyl]piperidine (CID 56657939) is 1-[3-[4-(1,3-benzodioxol-5-yl)phenoxy]propyl]piperidine.
What is the SMILES notation for 1-[3-[4-(1,3-benzodioxol-5-yl)phenoxy]propyl]piperidine?
The canonical SMILES for 1-[3-[4-(1,3-benzodioxol-5-yl)phenoxy]propyl]piperidine is c1cc(-c2ccc3c(c2)OCO3)ccc1OCCCN1CCCCC1.
What is the InChIKey of 1-[3-[4-(1,3-benzodioxol-5-yl)phenoxy]propyl]piperidine?
The InChIKey is SJTLVMWWYORGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-2-11-22(12-3-1)13-4-14-23-19-8-5-17(6-9-19)18-7-10-20-21(15-18)25-16-24-20/h5-10,15H,1-4,11-14,16H2.
What are the key properties of 1-[3-[4-(1,3-benzodioxol-5-yl)phenoxy]propyl]piperidine?
1-[3-[4-(1,3-benzodioxol-5-yl)phenoxy]propyl]piperidine has a molecular weight of 339.44 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1,3-benzodioxol-5-yl)phenoxy]propyl]piperidine is sourced from PubChem (CID 56657939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).