4-methyl-2-methylsulfanyl-6-[[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]methyl]phenol

C22H25N3OS — CID 90699531

IUPAC4-methyl-2-methylsulfanyl-6-[[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESCSc1cc(C)cc(CN(CCc2ccccn2)Cc2ccccn2)c1O
InChIInChI=1S/C22H25N3OS/c1-17-13-18(22(26)21(14-17)27-2)15-25(16-20-8-4-6-11-24-20)12-9-19-7-3-5-10-23-19/h3-8,10-11,13-14,26H,9,12,15-16H2,1-2H3
InChIKeyANAQDPPYPVLUHW-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.46
Rot. Bonds8

About 4-methyl-2-methylsulfanyl-6-[[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]methyl]phenol

4-methyl-2-methylsulfanyl-6-[[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]methyl]phenol (PubChem CID 90699531) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 4-methyl-2-methylsulfanyl-6-[[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-methyl-2-methylsulfanyl-6-[[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]methyl]phenol
PubChem CID90699531
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name4-methyl-2-methylsulfanyl-6-[[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESCSc1cc(C)cc(CN(CCc2ccccn2)Cc2ccccn2)c1O
InChIInChI=1S/C22H25N3OS/c1-17-13-18(22(26)21(14-17)27-2)15-25(16-20-8-4-6-11-24-20)12-9-19-7-3-5-10-23-19/h3-8,10-11,13-14,26H,9,12,15-16H2,1-2H3
InChIKeyANAQDPPYPVLUHW-UHFFFAOYSA-N
XLogP4.46
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2,6-Ditert-butyl-4-[cyclohexylsulfanyl(pyridin-2-yl)methyl]phenol
CID 155519528
2-[(E)-hydroxyiminomethyl]-4-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenol
CID 162651953
2-[[Bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-fluorophenol
CID 91505249
2-((Bis(pyridin-2-ylmethyl)amino)methyl)-4-methylphenol
CID 9996071
n-(2-Hydroxybenzyl)-n,n-bis(2-pyridylmethyl)amine
CID 12101053
2-[[(2-Hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol
CID 21137982
(N-(2-hydroxy-5-methylbenzyl)-N,N',N'-tris(2-pyridinylmethyl)-1,2-ethanediamine)
CID 102457855
Phenol, 4-methyl-2,6-bis[[[2-(2-pyridinyl)ethyl]imino]methyl]-
CID 135441213
6-([2,2'-Bipyridin]-6(1H)-ylidene)cyclohexa-2,4-dien-1-one
CID 135961678
4-[2-[2-(4-Methyl-2-pyridinyl)-4-pyridinyl]ethenyl]phenol
CID 136659643
2-((Bis(2-pyridinylmethyl)amino)methyl)-4,6-dimethylphenol
CID 362970
[Bis(2-pyridylmethyl)(3,5-di-tert-butyl-2-hydroxybenzyl)amine]
CID 11395968

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-methylsulfanyl-6-[[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 4-methyl-2-methylsulfanyl-6-[[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]methyl]phenol (CID 90699531) is 4-methyl-2-methylsulfanyl-6-[[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 4-methyl-2-methylsulfanyl-6-[[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 4-methyl-2-methylsulfanyl-6-[[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]methyl]phenol is CSc1cc(C)cc(CN(CCc2ccccn2)Cc2ccccn2)c1O.
What is the InChIKey of 4-methyl-2-methylsulfanyl-6-[[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]methyl]phenol?
The InChIKey is ANAQDPPYPVLUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-17-13-18(22(26)21(14-17)27-2)15-25(16-20-8-4-6-11-24-20)12-9-19-7-3-5-10-23-19/h3-8,10-11,13-14,26H,9,12,15-16H2,1-2H3.
What are the key properties of 4-methyl-2-methylsulfanyl-6-[[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]methyl]phenol?
4-methyl-2-methylsulfanyl-6-[[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]methyl]phenol has a molecular weight of 379.53 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-methylsulfanyl-6-[[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 90699531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).