N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine

C18H26N2O2 — CID 68668840

IUPACN-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine
SMILESCN1CCCC1CCNC(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C18H26N2O2/c1-20-11-5-8-16(20)9-10-19-18(15-6-3-2-4-7-15)17-14-21-12-13-22-17/h2-3,6,12-14,16,18-19H,4-5,7-11H2,1H3
InChIKeyLUGSDODKYRHQQW-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.06
Rot. Bonds6

About N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine

N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine (PubChem CID 68668840) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine.

Molecular Properties

Compound NameN-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine
PubChem CID68668840
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC NameN-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine
SMILESCN1CCCC1CCNC(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C18H26N2O2/c1-20-11-5-8-16(20)9-10-19-18(15-6-3-2-4-7-15)17-14-21-12-13-22-17/h2-3,6,12-14,16,18-19H,4-5,7-11H2,1H3
InChIKeyLUGSDODKYRHQQW-UHFFFAOYSA-N
XLogP3.06
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine?
The IUPAC name of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine (CID 68668840) is N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine.
What is the SMILES notation for N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine?
The canonical SMILES for N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine is CN1CCCC1CCNC(C1=CC=CCC1)C1=COC=CO1.
What is the InChIKey of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine?
The InChIKey is LUGSDODKYRHQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-20-11-5-8-16(20)9-10-19-18(15-6-3-2-4-7-15)17-14-21-12-13-22-17/h2-3,6,12-14,16,18-19H,4-5,7-11H2,1H3.
What are the key properties of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine?
N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine has a molecular weight of 302.42 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine is sourced from PubChem (CID 68668840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).