1-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]ethanol

C20H29NO3 — CID 66726861

IUPAC1-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]ethanol
SMILESCCC1(C(C)O)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C20H29NO3/c1-3-20(16(2)22)10-7-11-21(15-20)19(17-8-5-4-6-9-17)18-14-23-12-13-24-18/h4-5,8,12-14,16,19,22H,3,6-7,9-11,15H2,1-2H3
InChIKeyFCJDMMNCMIAWRQ-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.86
Rot. Bonds5

About 1-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]ethanol

1-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]ethanol (PubChem CID 66726861) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]ethanol
PubChem CID66726861
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name1-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]ethanol
SMILESCCC1(C(C)O)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C20H29NO3/c1-3-20(16(2)22)10-7-11-21(15-20)19(17-8-5-4-6-9-17)18-14-23-12-13-24-18/h4-5,8,12-14,16,19,22H,3,6-7,9-11,15H2,1-2H3
InChIKeyFCJDMMNCMIAWRQ-UHFFFAOYSA-N
XLogP3.86
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]ethanol?
The IUPAC name of 1-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]ethanol (CID 66726861) is 1-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]ethanol?
The canonical SMILES for 1-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]ethanol is CCC1(C(C)O)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1.
What is the InChIKey of 1-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]ethanol?
The InChIKey is FCJDMMNCMIAWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-3-20(16(2)22)10-7-11-21(15-20)19(17-8-5-4-6-9-17)18-14-23-12-13-24-18/h4-5,8,12-14,16,19,22H,3,6-7,9-11,15H2,1-2H3.
What are the key properties of 1-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]ethanol?
1-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]ethanol has a molecular weight of 331.46 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-ethylpiperidin-3-yl]ethanol is sourced from PubChem (CID 66726861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).