[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol

C21H29NO3 — CID 91613817

IUPAC[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol
SMILESC=CCC1(CO)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C21H29NO3/c1-2-9-21(17-23)10-6-11-22(16-21)19(20-15-24-12-13-25-20)14-18-7-4-3-5-8-18/h2-4,7,12-13,15,19,23H,1,5-6,8-11,14,16-17H2
InChIKeyAQLKLALGCHWDQZ-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.03
Rot. Bonds7

About [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol

[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol (PubChem CID 91613817) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol
PubChem CID91613817
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol
SMILESC=CCC1(CO)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C21H29NO3/c1-2-9-21(17-23)10-6-11-22(16-21)19(20-15-24-12-13-25-20)14-18-7-4-3-5-8-18/h2-4,7,12-13,15,19,23H,1,5-6,8-11,14,16-17H2
InChIKeyAQLKLALGCHWDQZ-UHFFFAOYSA-N
XLogP4.03
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol?
The IUPAC name of [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol (CID 91613817) is [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol.
What is the SMILES notation for [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol?
The canonical SMILES for [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol is C=CCC1(CO)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1.
What is the InChIKey of [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol?
The InChIKey is AQLKLALGCHWDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-2-9-21(17-23)10-6-11-22(16-21)19(20-15-24-12-13-25-20)14-18-7-4-3-5-8-18/h2-4,7,12-13,15,19,23H,1,5-6,8-11,14,16-17H2.
What are the key properties of [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol?
[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol has a molecular weight of 343.47 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-prop-2-enylpiperidin-3-yl]methanol is sourced from PubChem (CID 91613817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).