N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-morpholin-4-ylbut-1-ynyl)phenyl]methanamine

C23H28N2O2S — CID 24964158

IUPACN-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-morpholin-4-ylbut-1-ynyl)phenyl]methanamine
SMILESCNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C23H28N2O2S/c1-24-18-20-17-19(5-3-4-12-25-13-15-26-16-14-25)6-11-23(20)27-21-7-9-22(28-2)10-8-21/h6-11,17,24H,4,12-16,18H2,1-2H3
InChIKeyDYUSEVKSEDICGM-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.99
Rot. Bonds7

About N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-morpholin-4-ylbut-1-ynyl)phenyl]methanamine

N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-morpholin-4-ylbut-1-ynyl)phenyl]methanamine (PubChem CID 24964158) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-morpholin-4-ylbut-1-ynyl)phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-morpholin-4-ylbut-1-ynyl)phenyl]methanamine
PubChem CID24964158
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC NameN-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-morpholin-4-ylbut-1-ynyl)phenyl]methanamine
SMILESCNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C23H28N2O2S/c1-24-18-20-17-19(5-3-4-12-25-13-15-26-16-14-25)6-11-23(20)27-21-7-9-22(28-2)10-8-21/h6-11,17,24H,4,12-16,18H2,1-2H3
InChIKeyDYUSEVKSEDICGM-UHFFFAOYSA-N
XLogP3.99
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5-(4-(4-fluoropiperidin-1-yl)but-1-ynyl)-2-(4-(methylthio)phenoxy)phenyl)-N-methylmethanamine
CID 23625757
N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine
CID 24964157
(5-(4-(4-isopropylpiperazin-1-yl)but-1-ynyl)-2-(4-(methylthio)phenoxy)phenyl)-N-methylmethanamine
CID 24964521
N-(4-(3-((methylamino)methyl)-4-(4-(methylthio)phenoxy)phenyl)but-3-ynyl)cyclopropanamine
CID 24964524
4-(4-(3-((Methylamino)methyl)-4-(4-(methylthio)phenoxy)phenyl)but-3-ynyl)piperazin-2-one
CID 24964878
(5-(4-(4-isopropyl-1,4-diazepan-1-yl)but-1-ynyl)-2-(4-(methylthio)phenoxy)phenyl)-N-methylmethanamine
CID 24964879
1-Isopropyl-4-(4-(3-((methylamino)methyl)-4-(4-(methylthio)phenoxy)phenyl)but-3-ynyl)piperazin-2-one
CID 24965234
(5-(4-(4-cyclopropylpiperazin-1-yl)butyl)-2-(4-(methylthio)phenoxy)phenyl)-N-methylmethanamine
CID 24965589
(5-(4-(4-isopropylpiperazin-1-yl)butyl)-2-(4-(methylthio)phenoxy)phenyl)-N-methylmethanamine
CID 24965590
N-methyl(2-(4-(methylthio)phenoxy)-5-(4-thiomorpholinobut-1-ynyl)phenyl)methanamine
CID 44434147
N-methyl-N-(4-(3-((methylamino)methyl)-4-(4-(methylthio)phenoxy)phenyl)but-3-ynyl)cyclopropanamine
CID 44434165
N-methyl(2-(4-(methylthio)phenoxy)-5-(4-thiomorpholinobutyl)phenyl)methanamine
CID 44434250

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-morpholin-4-ylbut-1-ynyl)phenyl]methanamine?
The IUPAC name of N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-morpholin-4-ylbut-1-ynyl)phenyl]methanamine (CID 24964158) is N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-morpholin-4-ylbut-1-ynyl)phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-morpholin-4-ylbut-1-ynyl)phenyl]methanamine?
The canonical SMILES for N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-morpholin-4-ylbut-1-ynyl)phenyl]methanamine is CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(SC)cc1.
What is the InChIKey of N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-morpholin-4-ylbut-1-ynyl)phenyl]methanamine?
The InChIKey is DYUSEVKSEDICGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-24-18-20-17-19(5-3-4-12-25-13-15-26-16-14-25)6-11-23(20)27-21-7-9-22(28-2)10-8-21/h6-11,17,24H,4,12-16,18H2,1-2H3.
What are the key properties of N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-morpholin-4-ylbut-1-ynyl)phenyl]methanamine?
N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-morpholin-4-ylbut-1-ynyl)phenyl]methanamine has a molecular weight of 396.56 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-morpholin-4-ylbut-1-ynyl)phenyl]methanamine is sourced from PubChem (CID 24964158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).