3-[1-[(4-ethylsulfinylphenyl)methyl]piperidin-4-yl]-N,4-dimethylaniline

C22H30N2OS — CID 143552379

IUPAC3-[1-[(4-ethylsulfinylphenyl)methyl]piperidin-4-yl]-N,4-dimethylaniline
SMILESCCS(=O)c1ccc(CN2CCC(c3cc(NC)ccc3C)CC2)cc1
InChIInChI=1S/C22H30N2OS/c1-4-26(25)21-9-6-18(7-10-21)16-24-13-11-19(12-14-24)22-15-20(23-3)8-5-17(22)2/h5-10,15,19,23H,4,11-14,16H2,1-3H3
InChIKeyNTSWFYMOKJXILX-UHFFFAOYSA-N
MW370.56 g/mol
LogP4.54
Rot. Bonds6

About 3-[1-[(4-ethylsulfinylphenyl)methyl]piperidin-4-yl]-N,4-dimethylaniline

3-[1-[(4-ethylsulfinylphenyl)methyl]piperidin-4-yl]-N,4-dimethylaniline (PubChem CID 143552379) has the molecular formula C22H30N2OS and a molecular weight of 370.56 g/mol. Its IUPAC name is 3-[1-[(4-ethylsulfinylphenyl)methyl]piperidin-4-yl]-N,4-dimethylaniline.

Molecular Properties

Compound Name3-[1-[(4-ethylsulfinylphenyl)methyl]piperidin-4-yl]-N,4-dimethylaniline
PubChem CID143552379
Molecular FormulaC22H30N2OS
Molecular Weight370.56 g/mol
Exact Mass370.21
IUPAC Name3-[1-[(4-ethylsulfinylphenyl)methyl]piperidin-4-yl]-N,4-dimethylaniline
SMILESCCS(=O)c1ccc(CN2CCC(c3cc(NC)ccc3C)CC2)cc1
InChIInChI=1S/C22H30N2OS/c1-4-26(25)21-9-6-18(7-10-21)16-24-13-11-19(12-14-24)22-15-20(23-3)8-5-17(22)2/h5-10,15,19,23H,4,11-14,16H2,1-3H3
InChIKeyNTSWFYMOKJXILX-UHFFFAOYSA-N
XLogP4.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[3-[1-[(4-ethylsulfonylphenyl)methyl]piperidin-4-yl]-4-methylphenyl]carbamate
CID 24753167
1-benzyl-4-(2,5-dimethylphenyl)piperidine
CID 130137270
N-[3-[1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-(methylamino)acetamide
CID 11720107
N-methyl-4-[(4-methylpiperidin-1-yl)methyl]aniline
CID 83960897
N-methyl-4-[[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methyl]aniline
CID 67678903
N-[3-[1-[[3-chloro-4-(4-chlorophenyl)sulfonylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide
CID 69116066
2-methyl-N-[4-methyl-3-[1-[(4-pyridin-2-ylsulfanylphenyl)methyl]piperidin-4-yl]phenyl]propanamide
CID 11712292
(2S)-N-[3-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]piperidine-2-carboxamide
CID 11685202
1-methyl-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]piperidine-4-carboxamide
CID 140502338
benzyl N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]carbamate
CID 69217729
N-methyl-4-(piperidin-1-ylmethyl)aniline
CID 18319987
(2S)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 140502320

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-ethylsulfinylphenyl)methyl]piperidin-4-yl]-N,4-dimethylaniline?
The IUPAC name of 3-[1-[(4-ethylsulfinylphenyl)methyl]piperidin-4-yl]-N,4-dimethylaniline (CID 143552379) is 3-[1-[(4-ethylsulfinylphenyl)methyl]piperidin-4-yl]-N,4-dimethylaniline.
What is the SMILES notation for 3-[1-[(4-ethylsulfinylphenyl)methyl]piperidin-4-yl]-N,4-dimethylaniline?
The canonical SMILES for 3-[1-[(4-ethylsulfinylphenyl)methyl]piperidin-4-yl]-N,4-dimethylaniline is CCS(=O)c1ccc(CN2CCC(c3cc(NC)ccc3C)CC2)cc1.
What is the InChIKey of 3-[1-[(4-ethylsulfinylphenyl)methyl]piperidin-4-yl]-N,4-dimethylaniline?
The InChIKey is NTSWFYMOKJXILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2OS/c1-4-26(25)21-9-6-18(7-10-21)16-24-13-11-19(12-14-24)22-15-20(23-3)8-5-17(22)2/h5-10,15,19,23H,4,11-14,16H2,1-3H3.
What are the key properties of 3-[1-[(4-ethylsulfinylphenyl)methyl]piperidin-4-yl]-N,4-dimethylaniline?
3-[1-[(4-ethylsulfinylphenyl)methyl]piperidin-4-yl]-N,4-dimethylaniline has a molecular weight of 370.56 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-ethylsulfinylphenyl)methyl]piperidin-4-yl]-N,4-dimethylaniline is sourced from PubChem (CID 143552379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).