1-(3-ethoxypropyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide

C17H30IN3O2S — CID 111101742

IUPAC1-(3-ethoxypropyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/CC(C)CSc1ccccc1OC.I
InChIInChI=1S/C17H29N3O2S.HI/c1-4-22-11-7-10-19-17(18)20-12-14(2)13-23-16-9-6-5-8-15(16)21-3;/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H3,18,19,20);1H
InChIKeySQMGVKJZJHLAKY-UHFFFAOYSA-N
MW467.42 g/mol
LogP3.37
Rot. Bonds11

About 1-(3-ethoxypropyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide (PubChem CID 111101742) has the molecular formula C17H30IN3O2S and a molecular weight of 467.42 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide
PubChem CID111101742
Molecular FormulaC17H30IN3O2S
Molecular Weight467.42 g/mol
Exact Mass467.11
IUPAC Name1-(3-ethoxypropyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/CC(C)CSc1ccccc1OC.I
InChIInChI=1S/C17H29N3O2S.HI/c1-4-22-11-7-10-19-17(18)20-12-14(2)13-23-16-9-6-5-8-15(16)21-3;/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H3,18,19,20);1H
InChIKeySQMGVKJZJHLAKY-UHFFFAOYSA-N
XLogP3.37
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 53.37
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxypropyl)-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111682363
1-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-(3-methoxypropyl)guanidine
CID 110976251
2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111031127
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-(2-methylpropyl)guanidine
CID 111101733
1-(3-ethoxypropyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111081870
1-cyclopropyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-1-methylguanidine;hydroiodide
CID 110030978
1-(cyclopropylmethyl)-3-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine
CID 111868772
N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956557
1-butyl-2-[2-(2-methoxyphenyl)propyl]guanidine
CID 111097623
1-hexyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111820601
1-(3-ethoxypropyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111074541
2-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111039887

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide (CID 111101742) is 1-(3-ethoxypropyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide is CCOCCCN/C(N)=N/CC(C)CSc1ccccc1OC.I.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide?
The InChIKey is SQMGVKJZJHLAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S.HI/c1-4-22-11-7-10-19-17(18)20-12-14(2)13-23-16-9-6-5-8-15(16)21-3;/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 1-(3-ethoxypropyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide has a molecular weight of 467.42 g/mol, XLogP of 3.37, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide is sourced from PubChem (CID 111101742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).