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

C19H28N2O3 — CID 66747598

IUPAC2-[4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidin-4-yl]ethanol
SMILESCN(C(C1=CC=CCC1)C1=COC=CO1)C1(CCO)CCNCC1
InChIInChI=1S/C19H28N2O3/c1-21(19(9-12-22)7-10-20-11-8-19)18(16-5-3-2-4-6-16)17-15-23-13-14-24-17/h2-3,5,13-15,18,20,22H,4,6-12H2,1H3
InChIKeyHWMSMAGPTFJCTQ-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.43
Rot. Bonds6

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

2-[4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidin-4-yl]ethanol (PubChem CID 66747598) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-[4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidin-4-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidin-4-yl]ethanol
PubChem CID66747598
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name2-[4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidin-4-yl]ethanol
SMILESCN(C(C1=CC=CCC1)C1=COC=CO1)C1(CCO)CCNCC1
InChIInChI=1S/C19H28N2O3/c1-21(19(9-12-22)7-10-20-11-8-19)18(16-5-3-2-4-6-16)17-15-23-13-14-24-17/h2-3,5,13-15,18,20,22H,4,6-12H2,1H3
InChIKeyHWMSMAGPTFJCTQ-UHFFFAOYSA-N
XLogP2.43
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidin-4-yl]ethanol?
The IUPAC name of 2-[4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidin-4-yl]ethanol (CID 66747598) is 2-[4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidin-4-yl]ethanol.
What is the SMILES notation for 2-[4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidin-4-yl]ethanol?
The canonical SMILES for 2-[4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidin-4-yl]ethanol is CN(C(C1=CC=CCC1)C1=COC=CO1)C1(CCO)CCNCC1.
What is the InChIKey of 2-[4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidin-4-yl]ethanol?
The InChIKey is HWMSMAGPTFJCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-21(19(9-12-22)7-10-20-11-8-19)18(16-5-3-2-4-6-16)17-15-23-13-14-24-17/h2-3,5,13-15,18,20,22H,4,6-12H2,1H3.
What are the key properties of 2-[4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidin-4-yl]ethanol?
2-[4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidin-4-yl]ethanol has a molecular weight of 332.44 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino]piperidin-4-yl]ethanol is sourced from PubChem (CID 66747598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).