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

C17H30IN3O2S — CID 111798001

IUPAC2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)NCC(C)c1cccs1.I
InChIInChI=1S/C17H29N3O2S.HI/c1-14(16-7-4-11-23-16)12-20-17(18-2)19-8-5-9-21-13-15-6-3-10-22-15;/h4,7,11,14-15H,3,5-6,8-10,12-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyRRUDLLRMINYJGJ-UHFFFAOYSA-N
MW467.42 g/mol
LogP3.22
Rot. Bonds9

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

2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111798001) has the molecular formula C17H30IN3O2S and a molecular weight of 467.42 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111798001
Molecular FormulaC17H30IN3O2S
Molecular Weight467.42 g/mol
Exact Mass467.11
IUPAC Name2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)NCC(C)c1cccs1.I
InChIInChI=1S/C17H29N3O2S.HI/c1-14(16-7-4-11-23-16)12-20-17(18-2)19-8-5-9-21-13-15-6-3-10-22-15;/h4,7,11,14-15H,3,5-6,8-10,12-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyRRUDLLRMINYJGJ-UHFFFAOYSA-N
XLogP3.22
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 53.22
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-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111792265
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702688
1-(3-butoxypropyl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111794458
2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111783436
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111581180
2-methyl-1-(4-methylpentyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409288
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-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409866
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408600
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407796
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409548
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111276800

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111798001) is 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCC(C)c1cccs1.I.
What is the InChIKey of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is RRUDLLRMINYJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S.HI/c1-14(16-7-4-11-23-16)12-20-17(18-2)19-8-5-9-21-13-15-6-3-10-22-15;/h4,7,11,14-15H,3,5-6,8-10,12-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 467.42 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111798001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).