1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine

C22H34N2O4S — CID 69141581

IUPAC1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine
SMILESCCN(CC1CCN(S(C)(=O)=O)CC1)C(C)CC1=COC=C(C2=CC=CCC2)O1
InChIInChI=1S/C22H34N2O4S/c1-4-23(15-19-10-12-24(13-11-19)29(3,25)26)18(2)14-21-16-27-17-22(28-21)20-8-6-5-7-9-20/h5-6,8,16-19H,4,7,9-15H2,1-3H3
InChIKeyWIAARTQVWFFCBQ-UHFFFAOYSA-N
MW422.59 g/mol
LogP3.76
Rot. Bonds8

About 1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine

1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine (PubChem CID 69141581) has the molecular formula C22H34N2O4S and a molecular weight of 422.59 g/mol. Its IUPAC name is 1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine
PubChem CID69141581
Molecular FormulaC22H34N2O4S
Molecular Weight422.59 g/mol
Exact Mass422.22
IUPAC Name1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine
SMILESCCN(CC1CCN(S(C)(=O)=O)CC1)C(C)CC1=COC=C(C2=CC=CCC2)O1
InChIInChI=1S/C22H34N2O4S/c1-4-23(15-19-10-12-24(13-11-19)29(3,25)26)18(2)14-21-16-27-17-22(28-21)20-8-6-5-7-9-20/h5-6,8,16-19H,4,7,9-15H2,1-3H3
InChIKeyWIAARTQVWFFCBQ-UHFFFAOYSA-N
XLogP3.76
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

[4-[[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]-(oxan-4-yl)methanone
CID 69142199
1-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrochloride
CID 69144308
1-(3-chlorophenyl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine
CID 18352733
N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 18352901
N-[3-[2-[ethyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]propyl]phenyl]furan-2-carboxamide
CID 18352993
N-ethyl-1-(4-methoxyphenyl)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]propan-2-amine
CID 18352870
(2R,3R)-2,3-dibenzoyloxybutanedioic acid;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrate
CID 69143275
[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate
CID 87403047
N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]propan-2-amine
CID 59289572
(5R)-3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 67352625
N-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butan-1-amine
CID 64585741
1-(1-methylsulfonylpiperidin-4-yl)ethanamine
CID 63596040

Frequently Asked Questions

What is the IUPAC name of 1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine?
The IUPAC name of 1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine (CID 69141581) is 1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine.
What is the SMILES notation for 1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine?
The canonical SMILES for 1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine is CCN(CC1CCN(S(C)(=O)=O)CC1)C(C)CC1=COC=C(C2=CC=CCC2)O1.
What is the InChIKey of 1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine?
The InChIKey is WIAARTQVWFFCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4S/c1-4-23(15-19-10-12-24(13-11-19)29(3,25)26)18(2)14-21-16-27-17-22(28-21)20-8-6-5-7-9-20/h5-6,8,16-19H,4,7,9-15H2,1-3H3.
What are the key properties of 1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine?
1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine has a molecular weight of 422.59 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine is sourced from PubChem (CID 69141581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).