2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide

C19H28IN3OS — CID 111899284

IUPAC2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCOCCc1ccccc1)NCc1ccc(C)s1.I
InChIInChI=1S/C19H27N3OS.HI/c1-16-9-10-18(24-16)15-22-19(20-2)21-12-6-13-23-14-11-17-7-4-3-5-8-17;/h3-5,7-10H,6,11-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyMDMMXULHFISDCO-UHFFFAOYSA-N
MW473.42 g/mol
LogP3.99
Rot. Bonds9

About 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide

2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide (PubChem CID 111899284) has the molecular formula C19H28IN3OS and a molecular weight of 473.42 g/mol. Its IUPAC name is 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
PubChem CID111899284
Molecular FormulaC19H28IN3OS
Molecular Weight473.42 g/mol
Exact Mass473.10
IUPAC Name2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCOCCc1ccccc1)NCc1ccc(C)s1.I
InChIInChI=1S/C19H27N3OS.HI/c1-16-9-10-18(24-16)15-22-19(20-2)21-12-6-13-23-14-11-17-7-4-3-5-8-17;/h3-5,7-10H,6,11-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyMDMMXULHFISDCO-UHFFFAOYSA-N
XLogP3.99
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 53.99
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

1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899283
2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111128572
2-methyl-1-[(4-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111245510
1-(4-ethoxybutyl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111946076
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111400396
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111956222
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111641861
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111601596
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111250832
1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111238792
2-methyl-1-[(3-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111901243
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898231

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide (CID 111899284) is 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide is C/N=C(/NCCCOCCc1ccccc1)NCc1ccc(C)s1.I.
What is the InChIKey of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide?
The InChIKey is MDMMXULHFISDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS.HI/c1-16-9-10-18(24-16)15-22-19(20-2)21-12-6-13-23-14-11-17-7-4-3-5-8-17;/h3-5,7-10H,6,11-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide?
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide has a molecular weight of 473.42 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111899284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).