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

C18H26IN3OS — CID 111349501

IUPAC1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1cccc(OC)c1)NCCc1cccs1.I
InChIInChI=1S/C18H25N3OS.HI/c1-19-18(21-12-10-17-9-5-13-23-17)20-11-4-7-15-6-3-8-16(14-15)22-2;/h3,5-6,8-9,13-14H,4,7,10-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyKJCHHAPARQNUTG-UHFFFAOYSA-N
MW459.40 g/mol
LogP3.71
Rot. Bonds8

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

1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111349501) has the molecular formula C18H26IN3OS and a molecular weight of 459.40 g/mol. Its IUPAC name is 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111349501
Molecular FormulaC18H26IN3OS
Molecular Weight459.40 g/mol
Exact Mass459.08
IUPAC Name1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1cccc(OC)c1)NCCc1cccs1.I
InChIInChI=1S/C18H25N3OS.HI/c1-19-18(21-12-10-17-9-5-13-23-17)20-11-4-7-15-6-3-8-16(14-15)22-2;/h3,5-6,8-9,13-14H,4,7,10-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyKJCHHAPARQNUTG-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': '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-methyl-1-(3-phenylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111199575
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136425
1-[3-(3-methoxyphenyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976023
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349187
1-(3-ethoxypropyl)-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111224346
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110982420
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258968
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349188
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111532510
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898231
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193839
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627456

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111349501) is 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCCCc1cccc(OC)c1)NCCc1cccs1.I.
What is the InChIKey of 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is KJCHHAPARQNUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS.HI/c1-19-18(21-12-10-17-9-5-13-23-17)20-11-4-7-15-6-3-8-16(14-15)22-2;/h3,5-6,8-9,13-14H,4,7,10-12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[3-(3-methoxyphenyl)propyl]-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-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111349501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).