1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C18H26IN3OS — CID 111350581

IUPAC1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCOc1ccccc1CCN/C(=N/C)NCCc1cccs1.I
InChIInChI=1S/C18H25N3OS.HI/c1-3-22-17-9-5-4-7-15(17)10-12-20-18(19-2)21-13-11-16-8-6-14-23-16;/h4-9,14H,3,10-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyHMSWPGDJNCUBII-UHFFFAOYSA-N
MW459.40 g/mol
LogP3.71
Rot. Bonds8

About 1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111350581) has the molecular formula C18H26IN3OS and a molecular weight of 459.40 g/mol. Its IUPAC name is 1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111350581
Molecular FormulaC18H26IN3OS
Molecular Weight459.40 g/mol
Exact Mass459.08
IUPAC Name1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCOc1ccccc1CCN/C(=N/C)NCCc1cccs1.I
InChIInChI=1S/C18H25N3OS.HI/c1-3-22-17-9-5-4-7-15(17)10-12-20-18(19-2)21-13-11-16-8-6-14-23-16;/h4-9,14H,3,10-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyHMSWPGDJNCUBII-UHFFFAOYSA-N
XLogP3.71
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 53.71
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-(2-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351239
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260212
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111351240
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111217223
1-(2-ethoxyethyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349597
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111833487
2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111350666
1-(cyclopropylmethyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349588
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111266089
2-methyl-1-(3-phenylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111199575
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111245595
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350737

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111350581) is 1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCOc1ccccc1CCN/C(=N/C)NCCc1cccs1.I.
What is the InChIKey of 1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is HMSWPGDJNCUBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS.HI/c1-3-22-17-9-5-4-7-15(17)10-12-20-18(19-2)21-13-11-16-8-6-14-23-16;/h4-9,14H,3,10-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 459.40 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111350581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).