1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

C20H28IN3OS — CID 111372596

IUPAC1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSc1ccccc1)NCC(C)c1ccccc1OC.I
InChIInChI=1S/C20H27N3OS.HI/c1-16(18-11-7-8-12-19(18)24-3)15-23-20(21-2)22-13-14-25-17-9-5-4-6-10-17;/h4-12,16H,13-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyIQHXTKYZGFECEE-UHFFFAOYSA-N
MW485.44 g/mol
LogP4.37
Rot. Bonds8

About 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111372596) has the molecular formula C20H28IN3OS and a molecular weight of 485.44 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111372596
Molecular FormulaC20H28IN3OS
Molecular Weight485.44 g/mol
Exact Mass485.10
IUPAC Name1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSc1ccccc1)NCC(C)c1ccccc1OC.I
InChIInChI=1S/C20H27N3OS.HI/c1-16(18-11-7-8-12-19(18)24-3)15-23-20(21-2)22-13-14-25-17-9-5-4-6-10-17;/h4-12,16H,13-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyIQHXTKYZGFECEE-UHFFFAOYSA-N
XLogP4.37
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342342
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179155
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402861
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971947
1-(3-ethoxypropyl)-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 111224675
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703054
1-butan-2-yl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 110945322
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373126
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
2-methyl-1-(2-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575
2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111373282
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 109402584

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111372596) is 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is C/N=C(\NCCSc1ccccc1)NCC(C)c1ccccc1OC.I.
What is the InChIKey of 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is IQHXTKYZGFECEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS.HI/c1-16(18-11-7-8-12-19(18)24-3)15-23-20(21-2)22-13-14-25-17-9-5-4-6-10-17;/h4-12,16H,13-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 485.44 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111372596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).