1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine

C21H30N4OS — CID 111373095

IUPAC1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSc1ccccc1)NCc1ccccc1OCCN(C)C
InChIInChI=1S/C21H30N4OS/c1-22-21(23-13-16-27-19-10-5-4-6-11-19)24-17-18-9-7-8-12-20(18)26-15-14-25(2)3/h4-12H,13-17H2,1-3H3,(H2,22,23,24)
InChIKeyZPXKAVASFOWQED-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.08
Rot. Bonds10

About 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine

1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 111373095) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
PubChem CID111373095
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSc1ccccc1)NCc1ccccc1OCCN(C)C
InChIInChI=1S/C21H30N4OS/c1-22-21(23-13-16-27-19-10-5-4-6-11-19)24-17-18-9-7-8-12-20(18)26-15-14-25(2)3/h4-12H,13-17H2,1-3H3,(H2,22,23,24)
InChIKeyZPXKAVASFOWQED-UHFFFAOYSA-N
XLogP3.08
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339829
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110948236
1-butan-2-yl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine
CID 110943668
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229086
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276660
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126028
1-tert-butyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110964844
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416135
1-[2-(4-chlorophenyl)ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111196311
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939087
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897685
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111845263

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine (CID 111373095) is 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine is C/N=C(\NCCSc1ccccc1)NCc1ccccc1OCCN(C)C.
What is the InChIKey of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is ZPXKAVASFOWQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-22-21(23-13-16-27-19-10-5-4-6-11-19)24-17-18-9-7-8-12-20(18)26-15-14-25(2)3/h4-12H,13-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 386.57 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111373095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).