2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C18H26IN3OS — CID 111503360

IUPAC2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCC(C)Oc1ccccc1C.I
InChIInChI=1S/C18H25N3OS.HI/c1-14-7-4-5-9-17(14)22-15(2)13-21-18(19-3)20-11-10-16-8-6-12-23-16;/h4-9,12,15H,10-11,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyFKVSOIDKZGWLII-UHFFFAOYSA-N
MW459.40 g/mol
LogP3.85
Rot. Bonds7

About 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111503360) has the molecular formula C18H26IN3OS and a molecular weight of 459.40 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111503360
Molecular FormulaC18H26IN3OS
Molecular Weight459.40 g/mol
Exact Mass459.08
IUPAC Name2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCC(C)Oc1ccccc1C.I
InChIInChI=1S/C18H25N3OS.HI/c1-14-7-4-5-9-17(14)22-15(2)13-21-18(19-3)20-11-10-16-8-6-12-23-16;/h4-9,12,15H,10-11,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyFKVSOIDKZGWLII-UHFFFAOYSA-N
XLogP3.85
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-methoxyethyl)-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111491769
1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111502965
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686401
tert-butyl N-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111687133
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111503189
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111686257
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404461
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111503165
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111686957
propan-2-yl 3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111686371
2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111686397

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111503360) is 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1cccs1)NCC(C)Oc1ccccc1C.I.
What is the InChIKey of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is FKVSOIDKZGWLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS.HI/c1-14-7-4-5-9-17(14)22-15(2)13-21-18(19-3)20-11-10-16-8-6-12-23-16;/h4-9,12,15H,10-11,13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 459.40 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111503360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).