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

C17H27N3O2S — CID 109462408

IUPAC1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
SMILESC=CCSCCN/C(=N\C)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C17H27N3O2S/c1-4-12-23-13-9-19-17(18-2)20-15-7-5-8-16(14-15)22-11-6-10-21-3/h4-5,7-8,14H,1,6,9-13H2,2-3H3,(H2,18,19,20)
InChIKeyXEGJUZMOICWIQB-UHFFFAOYSA-N
MW337.49 g/mol
LogP3.01
Rot. Bonds11

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

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine (PubChem CID 109462408) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
PubChem CID109462408
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
SMILESC=CCSCCN/C(=N\C)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C17H27N3O2S/c1-4-12-23-13-9-19-17(18-2)20-15-7-5-8-16(14-15)22-11-6-10-21-3/h4-5,7-8,14H,1,6,9-13H2,2-3H3,(H2,18,19,20)
InChIKeyXEGJUZMOICWIQB-UHFFFAOYSA-N
XLogP3.01
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.01
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'}, {'alert_name': 'isolated_alkene', '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-(2-phenylsulfanylethyl)guanidine
CID 109461788
1-[3-(4-methoxyphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462158
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402
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-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461199
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 109461462
1-[3-[di(propan-2-yl)amino]propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461399
tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 109461092
1-[2-(benzenesulfonyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109461484

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
The IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine (CID 109462408) is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
The canonical SMILES for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine is C=CCSCCN/C(=N\C)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
The InChIKey is XEGJUZMOICWIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-4-12-23-13-9-19-17(18-2)20-15-7-5-8-16(14-15)22-11-6-10-21-3/h4-5,7-8,14H,1,6,9-13H2,2-3H3,(H2,18,19,20).
What are the key properties of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine has a molecular weight of 337.49 g/mol, XLogP of 3.01, 11 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-prop-2-enylsulfanylethyl)guanidine is sourced from PubChem (CID 109462408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).