1-(2-butoxyethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C15H28IN3OS — CID 111702990

IUPAC1-(2-butoxyethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCCCOCCN/C(=N\C)NCC(C)c1ccsc1.I
InChIInChI=1S/C15H27N3OS.HI/c1-4-5-8-19-9-7-17-15(16-3)18-11-13(2)14-6-10-20-12-14;/h6,10,12-13H,4-5,7-9,11H2,1-3H3,(H2,16,17,18);1H
InChIKeyGSKYWKMRESMHBS-UHFFFAOYSA-N
MW425.38 g/mol
LogP3.45
Rot. Bonds9

About 1-(2-butoxyethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-(2-butoxyethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111702990) has the molecular formula C15H28IN3OS and a molecular weight of 425.38 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-butoxyethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111702990
Molecular FormulaC15H28IN3OS
Molecular Weight425.38 g/mol
Exact Mass425.10
IUPAC Name1-(2-butoxyethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCCCOCCN/C(=N\C)NCC(C)c1ccsc1.I
InChIInChI=1S/C15H27N3OS.HI/c1-4-5-8-19-9-7-17-15(16-3)18-11-13(2)14-6-10-20-12-14;/h6,10,12-13H,4-5,7-9,11H2,1-3H3,(H2,16,17,18);1H
InChIKeyGSKYWKMRESMHBS-UHFFFAOYSA-N
XLogP3.45
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 53.45
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-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703317
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111239504
1-(3-butoxypropyl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111794458
1-[3-(diethylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702757
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704700
methyl 7-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111703909
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702765
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702688
2-methyl-1-[(4-propan-2-yloxyphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702651
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222836
2-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703653

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-butoxyethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111702990) is 1-(2-butoxyethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-butoxyethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-butoxyethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCCCOCCN/C(=N\C)NCC(C)c1ccsc1.I.
What is the InChIKey of 1-(2-butoxyethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is GSKYWKMRESMHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS.HI/c1-4-5-8-19-9-7-17-15(16-3)18-11-13(2)14-6-10-20-12-14;/h6,10,12-13H,4-5,7-9,11H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-(2-butoxyethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-(2-butoxyethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 425.38 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111702990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).