1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-3-ylethyl)guanidine;hydroiodide

C18H26IN3O2S — CID 109460661

IUPAC1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-3-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccsc1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C18H25N3O2S.HI/c1-19-18(20-9-7-15-8-12-24-14-15)21-16-5-3-6-17(13-16)23-11-4-10-22-2;/h3,5-6,8,12-14H,4,7,9-11H2,1-2H3,(H2,19,20,21);1H
InChIKeyRFKQOKZMLOKFIV-UHFFFAOYSA-N
MW475.40 g/mol
LogP4.01
Rot. Bonds9

About 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-3-ylethyl)guanidine;hydroiodide

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-3-ylethyl)guanidine;hydroiodide (PubChem CID 109460661) has the molecular formula C18H26IN3O2S and a molecular weight of 475.40 g/mol. Its IUPAC name is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-3-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-3-ylethyl)guanidine;hydroiodide
PubChem CID109460661
Molecular FormulaC18H26IN3O2S
Molecular Weight475.40 g/mol
Exact Mass475.08
IUPAC Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-3-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccsc1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C18H25N3O2S.HI/c1-19-18(20-9-7-15-8-12-24-14-15)21-16-5-3-6-17(13-16)23-11-4-10-22-2;/h3,5-6,8,12-14H,4,7,9-11H2,1-2H3,(H2,19,20,21);1H
InChIKeyRFKQOKZMLOKFIV-UHFFFAOYSA-N
XLogP4.01
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 54.01
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

1-[2-(3,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462128
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 109461462
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109460785
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 109462333
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461199
1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461043
1-[3-(4-methoxyphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462158
3-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 109461402
1-[3-[di(propan-2-yl)amino]propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461399
methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109461516
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109462039

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-3-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-3-ylethyl)guanidine;hydroiodide (CID 109460661) is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-3-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-3-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-3-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1ccsc1)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-3-ylethyl)guanidine;hydroiodide?
The InChIKey is RFKQOKZMLOKFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S.HI/c1-19-18(20-9-7-15-8-12-24-14-15)21-16-5-3-6-17(13-16)23-11-4-10-22-2;/h3,5-6,8,12-14H,4,7,9-11H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-3-ylethyl)guanidine;hydroiodide?
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-3-ylethyl)guanidine;hydroiodide has a molecular weight of 475.40 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-3-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 109460661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).