1-[4-(1-ethylpiperidin-4-yl)sulfinylcyclohexa-2,4-dien-1-yl]-N-methylmethanamine

C15H26N2OS — CID 123881774

IUPAC1-[4-(1-ethylpiperidin-4-yl)sulfinylcyclohexa-2,4-dien-1-yl]-N-methylmethanamine
SMILESCCN1CCC(S(=O)C2=CCC(CNC)C=C2)CC1
InChIInChI=1S/C15H26N2OS/c1-3-17-10-8-15(9-11-17)19(18)14-6-4-13(5-7-14)12-16-2/h4,6-7,13,15-16H,3,5,8-12H2,1-2H3
InChIKeyXMOTYICBJMSYPZ-UHFFFAOYSA-N
MW282.45 g/mol
LogP1.90
Rot. Bonds5

About 1-[4-(1-ethylpiperidin-4-yl)sulfinylcyclohexa-2,4-dien-1-yl]-N-methylmethanamine

1-[4-(1-ethylpiperidin-4-yl)sulfinylcyclohexa-2,4-dien-1-yl]-N-methylmethanamine (PubChem CID 123881774) has the molecular formula C15H26N2OS and a molecular weight of 282.45 g/mol. Its IUPAC name is 1-[4-(1-ethylpiperidin-4-yl)sulfinylcyclohexa-2,4-dien-1-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(1-ethylpiperidin-4-yl)sulfinylcyclohexa-2,4-dien-1-yl]-N-methylmethanamine
PubChem CID123881774
Molecular FormulaC15H26N2OS
Molecular Weight282.45 g/mol
Exact Mass282.18
IUPAC Name1-[4-(1-ethylpiperidin-4-yl)sulfinylcyclohexa-2,4-dien-1-yl]-N-methylmethanamine
SMILESCCN1CCC(S(=O)C2=CCC(CNC)C=C2)CC1
InChIInChI=1S/C15H26N2OS/c1-3-17-10-8-15(9-11-17)19(18)14-6-4-13(5-7-14)12-16-2/h4,6-7,13,15-16H,3,5,8-12H2,1-2H3
InChIKeyXMOTYICBJMSYPZ-UHFFFAOYSA-N
XLogP1.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-Fluoro-3-methylcyclohexa-1,5-dien-1-yl)methylsulfonyl]piperidine
CID 164089809
3-(1-Cyclohexa-2,4-dien-1-ylsulfanylethyl)piperidine
CID 91246908
N-methyl-1-[4-(1-methylpiperidin-4-yl)sulfinylcyclohexa-2,4-dien-1-yl]methanamine
CID 123794773
N-[[4-(2-methylpropylsulfonyl)cyclohexa-2,4-dien-1-yl]methyl]ethanamine
CID 126636715
8-methyl-3,4,8,8a-tetrahydro-2H-1lambda4,4-benzothiazine 1-oxide
CID 129043531
4-(4-Tert-butylcyclohexa-1,5-dien-1-yl)sulfonylpiperidine
CID 143453002
4-(4-Methylcyclohexa-1,5-dien-1-yl)sulfinyl-1-(2-methylpropyl)piperidine
CID 145628996
3-(Cyclohexa-1,5-dien-1-ylsulfanylmethyl)piperidine;ethane
CID 166104304
3-(Cyclohexa-1,5-dien-1-ylsulfanylmethyl)piperidine
CID 166104305

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-ethylpiperidin-4-yl)sulfinylcyclohexa-2,4-dien-1-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-(1-ethylpiperidin-4-yl)sulfinylcyclohexa-2,4-dien-1-yl]-N-methylmethanamine (CID 123881774) is 1-[4-(1-ethylpiperidin-4-yl)sulfinylcyclohexa-2,4-dien-1-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(1-ethylpiperidin-4-yl)sulfinylcyclohexa-2,4-dien-1-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(1-ethylpiperidin-4-yl)sulfinylcyclohexa-2,4-dien-1-yl]-N-methylmethanamine is CCN1CCC(S(=O)C2=CCC(CNC)C=C2)CC1.
What is the InChIKey of 1-[4-(1-ethylpiperidin-4-yl)sulfinylcyclohexa-2,4-dien-1-yl]-N-methylmethanamine?
The InChIKey is XMOTYICBJMSYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2OS/c1-3-17-10-8-15(9-11-17)19(18)14-6-4-13(5-7-14)12-16-2/h4,6-7,13,15-16H,3,5,8-12H2,1-2H3.
What are the key properties of 1-[4-(1-ethylpiperidin-4-yl)sulfinylcyclohexa-2,4-dien-1-yl]-N-methylmethanamine?
1-[4-(1-ethylpiperidin-4-yl)sulfinylcyclohexa-2,4-dien-1-yl]-N-methylmethanamine has a molecular weight of 282.45 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-ethylpiperidin-4-yl)sulfinylcyclohexa-2,4-dien-1-yl]-N-methylmethanamine is sourced from PubChem (CID 123881774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).