1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide

C18H26IN3OS — CID 111792794

IUPAC1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC)cc1)NCC(C)c1cccs1.I
InChIInChI=1S/C18H25N3OS.HI/c1-14(17-5-4-12-23-17)13-21-18(19-2)20-11-10-15-6-8-16(22-3)9-7-15;/h4-9,12,14H,10-11,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyCALFDRZHDYWGQA-UHFFFAOYSA-N
MW459.40 g/mol
LogP3.89
Rot. Bonds7

About 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111792794) has the molecular formula C18H26IN3OS and a molecular weight of 459.40 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111792794
Molecular FormulaC18H26IN3OS
Molecular Weight459.40 g/mol
Exact Mass459.08
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC)cc1)NCC(C)c1cccs1.I
InChIInChI=1S/C18H25N3OS.HI/c1-14(17-5-4-12-23-17)13-21-18(19-2)20-11-10-15-6-8-16(22-3)9-7-15;/h4-9,12,14H,10-11,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyCALFDRZHDYWGQA-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
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

2-methyl-1-(3-phenylpropyl)-3-(2-thiophen-2-ylpropyl)guanidine
CID 111793503
1-(3-butoxypropyl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111794458
2-methyl-1-[(4-methylphenyl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111794518
1-(2-ethylbutyl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111987696
1-(2-methoxy-3,3-dimethylbutyl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111710614
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111125708
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine
CID 111794615
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170680
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111170675
1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 110913986
1-benzyl-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine
CID 111790160
1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111780072

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111792794) is 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide is C/N=C(/NCCc1ccc(OC)cc1)NCC(C)c1cccs1.I.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is CALFDRZHDYWGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS.HI/c1-14(17-5-4-12-23-17)13-21-18(19-2)20-11-10-15-6-8-16(22-3)9-7-15;/h4-9,12,14H,10-11,13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 459.40 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111792794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).