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

C20H27N3O2S — CID 109461788

IUPAC1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSc1ccccc1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C20H27N3O2S/c1-21-20(22-12-15-26-19-10-4-3-5-11-19)23-17-8-6-9-18(16-17)25-14-7-13-24-2/h3-6,8-11,16H,7,12-15H2,1-2H3,(H2,21,22,23)
InChIKeyHMCWBZAEWVAIJL-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.88
Rot. Bonds10

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

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 109461788) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
PubChem CID109461788
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSc1ccccc1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C20H27N3O2S/c1-21-20(22-12-15-26-19-10-4-3-5-11-19)23-17-8-6-9-18(16-17)25-14-7-13-24-2/h3-6,8-11,16H,7,12-15H2,1-2H3,(H2,21,22,23)
InChIKeyHMCWBZAEWVAIJL-UHFFFAOYSA-N
XLogP3.88
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.88
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-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109460785
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
2-[[[3-(3-methoxypropoxy)anilino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043216
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 109462408
1-[3-(4-methoxyphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462158
1-[2-(benzenesulfonyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109461484
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402
1-(2-methoxy-2-phenylethyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460347
methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109461516
1-[2-(3,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462128
1-[3-[di(propan-2-yl)amino]propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461399
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 109461462

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine (CID 109461788) is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine is C/N=C(\NCCSc1ccccc1)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is HMCWBZAEWVAIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-21-20(22-12-15-26-19-10-4-3-5-11-19)23-17-8-6-9-18(16-17)25-14-7-13-24-2/h3-6,8-11,16H,7,12-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 373.52 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 109461788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).