1-[1-[3-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]prop-2-enoxy]propyl]piperidine

C22H31NO3 — CID 91155560

IUPAC1-[1-[3-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]prop-2-enoxy]propyl]piperidine
SMILESCCC(OCC=CC1=COC(CC2=CC=CCC2)=CO1)N1CCCCC1
InChIInChI=1S/C22H31NO3/c1-2-22(23-13-7-4-8-14-23)24-15-9-12-20-17-26-21(18-25-20)16-19-10-5-3-6-11-19/h3,5,9-10,12,17-18,22H,2,4,6-8,11,13-16H2,1H3
InChIKeyBASFYIFXVSNXKY-UHFFFAOYSA-N
MW357.49 g/mol
LogP5.18
Rot. Bonds8

About 1-[1-[3-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]prop-2-enoxy]propyl]piperidine

1-[1-[3-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]prop-2-enoxy]propyl]piperidine (PubChem CID 91155560) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 1-[1-[3-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]prop-2-enoxy]propyl]piperidine.

Molecular Properties

Compound Name1-[1-[3-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]prop-2-enoxy]propyl]piperidine
PubChem CID91155560
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name1-[1-[3-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]prop-2-enoxy]propyl]piperidine
SMILESCCC(OCC=CC1=COC(CC2=CC=CCC2)=CO1)N1CCCCC1
InChIInChI=1S/C22H31NO3/c1-2-22(23-13-7-4-8-14-23)24-15-9-12-20-17-26-21(18-25-20)16-19-10-5-3-6-11-19/h3,5,9-10,12,17-18,22H,2,4,6-8,11,13-16H2,1H3
InChIKeyBASFYIFXVSNXKY-UHFFFAOYSA-N
XLogP5.18
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]prop-2-enoxy]propyl]piperidine?
The IUPAC name of 1-[1-[3-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]prop-2-enoxy]propyl]piperidine (CID 91155560) is 1-[1-[3-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]prop-2-enoxy]propyl]piperidine.
What is the SMILES notation for 1-[1-[3-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]prop-2-enoxy]propyl]piperidine?
The canonical SMILES for 1-[1-[3-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]prop-2-enoxy]propyl]piperidine is CCC(OCC=CC1=COC(CC2=CC=CCC2)=CO1)N1CCCCC1.
What is the InChIKey of 1-[1-[3-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]prop-2-enoxy]propyl]piperidine?
The InChIKey is BASFYIFXVSNXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-2-22(23-13-7-4-8-14-23)24-15-9-12-20-17-26-21(18-25-20)16-19-10-5-3-6-11-19/h3,5,9-10,12,17-18,22H,2,4,6-8,11,13-16H2,1H3.
What are the key properties of 1-[1-[3-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]prop-2-enoxy]propyl]piperidine?
1-[1-[3-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]prop-2-enoxy]propyl]piperidine has a molecular weight of 357.49 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]prop-2-enoxy]propyl]piperidine is sourced from PubChem (CID 91155560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).