1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpyrrolidine

C19H27NO3 — CID 91140336

IUPAC1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpyrrolidine
SMILESCOCC1(C)CCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C19H27NO3/c1-19(15-21-2)8-9-20(14-19)17(18-13-22-10-11-23-18)12-16-6-4-3-5-7-16/h3-4,6,10-11,13,17H,5,7-9,12,14-15H2,1-2H3
InChIKeyHGCPQDVBZRGLJD-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.74
Rot. Bonds6

About 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpyrrolidine

1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpyrrolidine (PubChem CID 91140336) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpyrrolidine.

Molecular Properties

Compound Name1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpyrrolidine
PubChem CID91140336
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpyrrolidine
SMILESCOCC1(C)CCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C19H27NO3/c1-19(15-21-2)8-9-20(14-19)17(18-13-22-10-11-23-18)12-16-6-4-3-5-7-16/h3-4,6,10-11,13,17H,5,7-9,12,14-15H2,1-2H3
InChIKeyHGCPQDVBZRGLJD-UHFFFAOYSA-N
XLogP3.74
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(methoxymethyl)-3-methylpyrrolidine?
The IUPAC name of 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpyrrolidine (CID 91140336) is 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpyrrolidine.
What is the SMILES notation for 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpyrrolidine?
The canonical SMILES for 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpyrrolidine is COCC1(C)CCN(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-(methoxymethyl)-3-methylpyrrolidine?
The InChIKey is HGCPQDVBZRGLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-19(15-21-2)8-9-20(14-19)17(18-13-22-10-11-23-18)12-16-6-4-3-5-7-16/h3-4,6,10-11,13,17H,5,7-9,12,14-15H2,1-2H3.
What are the key properties of 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpyrrolidine?
1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-(methoxymethyl)-3-methylpyrrolidine has a molecular weight of 317.43 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 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-(methoxymethyl)-3-methylpyrrolidine is sourced from PubChem (CID 91140336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).