2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C18H32IN3O2S — CID 111581180

IUPAC2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C18H31N3O2S.HI/c1-18(2,16-8-5-12-24-16)14-21-17(19-3)20-9-6-10-22-13-15-7-4-11-23-15;/h5,8,12,15H,4,6-7,9-11,13-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyVGRSBAPPWGPZLK-UHFFFAOYSA-N
MW481.44 g/mol
LogP3.39
Rot. Bonds9

About 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111581180) has the molecular formula C18H32IN3O2S and a molecular weight of 481.44 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111581180
Molecular FormulaC18H32IN3O2S
Molecular Weight481.44 g/mol
Exact Mass481.13
IUPAC Name2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C18H31N3O2S.HI/c1-18(2,16-8-5-12-24-16)14-21-17(19-3)20-9-6-10-22-13-15-7-4-11-23-15;/h5,8,12,15H,4,6-7,9-11,13-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyVGRSBAPPWGPZLK-UHFFFAOYSA-N
XLogP3.39
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 53.39
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-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111783436
1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409606
1-(3-butoxypropyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582716
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111798001
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111581789
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582546
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111407240
1-(2-ethoxyethyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582132
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111582712
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407796
1-(2-cyclopropylethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111604535
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111409396

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111581180) is 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCC(C)(C)c1cccs1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is VGRSBAPPWGPZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2S.HI/c1-18(2,16-8-5-12-24-16)14-21-17(19-3)20-9-6-10-22-13-15-7-4-11-23-15;/h5,8,12,15H,4,6-7,9-11,13-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 481.44 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111581180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).