2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C19H28IN3O2S — CID 111812324

IUPAC2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCOc1cc(CCC/N=C(\N)NCCc2cccs2)ccc1OC.I
InChIInChI=1S/C19H27N3O2S.HI/c1-3-24-18-14-15(8-9-17(18)23-2)6-4-11-21-19(20)22-12-10-16-7-5-13-25-16;/h5,7-9,13-14H,3-4,6,10-12H2,1-2H3,(H3,20,21,22);1H
InChIKeyRWLJTSGVMNWEEP-UHFFFAOYSA-N
MW489.42 g/mol
LogP3.85
Rot. Bonds10

About 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111812324) has the molecular formula C19H28IN3O2S and a molecular weight of 489.42 g/mol. Its IUPAC name is 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111812324
Molecular FormulaC19H28IN3O2S
Molecular Weight489.42 g/mol
Exact Mass489.09
IUPAC Name2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCOc1cc(CCC/N=C(\N)NCCc2cccs2)ccc1OC.I
InChIInChI=1S/C19H27N3O2S.HI/c1-3-24-18-14-15(8-9-17(18)23-2)6-4-11-21-19(20)22-12-10-16-7-5-13-25-16;/h5,7-9,13-14H,3-4,6,10-12H2,1-2H3,(H3,20,21,22);1H
InChIKeyRWLJTSGVMNWEEP-UHFFFAOYSA-N
XLogP3.85
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 53.85
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

2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111101223
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111813830
2-(3-phenylpropyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111024901
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170
2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111048186
2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine
CID 111812363
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3-fluorophenyl)propyl]guanidine;hydroiodide
CID 111807113
1-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111026047
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 109467911
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044283

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111812324) is 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCOc1cc(CCC/N=C(\N)NCCc2cccs2)ccc1OC.I.
What is the InChIKey of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is RWLJTSGVMNWEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S.HI/c1-3-24-18-14-15(8-9-17(18)23-2)6-4-11-21-19(20)22-12-10-16-7-5-13-25-16;/h5,7-9,13-14H,3-4,6,10-12H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 489.42 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111812324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).