1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C17H24IN3O2S — CID 111259720

IUPAC1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCOc1ccc(OC)cc1)NCc1cccs1.I
InChIInChI=1S/C17H23N3O2S.HI/c1-18-17(20-13-16-5-3-12-23-16)19-10-4-11-22-15-8-6-14(21-2)7-9-15;/h3,5-9,12H,4,10-11,13H2,1-2H3,(H2,18,19,20);1H
InChIKeyIRGMGOLDSGPVSN-UHFFFAOYSA-N
MW461.37 g/mol
LogP3.51
Rot. Bonds8

About 1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111259720) has the molecular formula C17H24IN3O2S and a molecular weight of 461.37 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111259720
Molecular FormulaC17H24IN3O2S
Molecular Weight461.37 g/mol
Exact Mass461.06
IUPAC Name1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCOc1ccc(OC)cc1)NCc1cccs1.I
InChIInChI=1S/C17H23N3O2S.HI/c1-18-17(20-13-16-5-3-12-23-16)19-10-4-11-22-15-8-6-14(21-2)7-9-15;/h3,5-9,12H,4,10-11,13H2,1-2H3,(H2,18,19,20);1H
InChIKeyIRGMGOLDSGPVSN-UHFFFAOYSA-N
XLogP3.51
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 53.51
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-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258280
1-[3-(4-methoxyphenoxy)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182264
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111640931
1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259464
1-butyl-3-[3-(4-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150409
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257768
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111794818
1-[3-(4-methoxyphenoxy)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217667
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258583
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259932
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260212
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
CID 111182561

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111259720) is 1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCCOc1ccc(OC)cc1)NCc1cccs1.I.
What is the InChIKey of 1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is IRGMGOLDSGPVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S.HI/c1-18-17(20-13-16-5-3-12-23-16)19-10-4-11-22-15-8-6-14(21-2)7-9-15;/h3,5-9,12H,4,10-11,13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 461.37 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111259720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).