1-(2-butoxyethyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C14H26IN3OS — CID 111260334

IUPAC1-(2-butoxyethyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCCCOCCN/C(=N/Cc1cccs1)NCC.I
InChIInChI=1S/C14H25N3OS.HI/c1-3-5-9-18-10-8-16-14(15-4-2)17-12-13-7-6-11-19-13;/h6-7,11H,3-5,8-10,12H2,1-2H3,(H2,15,16,17);1H
InChIKeyGJXFXAIMHNWQNK-UHFFFAOYSA-N
MW411.35 g/mol
LogP3.24
Rot. Bonds9

About 1-(2-butoxyethyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-(2-butoxyethyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111260334) has the molecular formula C14H26IN3OS and a molecular weight of 411.35 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-butoxyethyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111260334
Molecular FormulaC14H26IN3OS
Molecular Weight411.35 g/mol
Exact Mass411.08
IUPAC Name1-(2-butoxyethyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCCCOCCN/C(=N/Cc1cccs1)NCC.I
InChIInChI=1S/C14H25N3OS.HI/c1-3-5-9-18-10-8-16-14(15-4-2)17-12-13-7-6-11-19-13;/h6-7,11H,3-5,8-10,12H2,1-2H3,(H2,15,16,17);1H
InChIKeyGJXFXAIMHNWQNK-UHFFFAOYSA-N
XLogP3.24
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 53.24
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-ethyl-3-propyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111225400
1-ethyl-2-(thiophen-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111258524
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-ethyl-3-(2-phenylmethoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111964643
1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 110974619
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111693170
1-(3-cyclopropylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111794805
1-(2-butoxyethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111360023
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494229
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111692992
1-(2-butoxyethyl)-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111878602
1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111861019

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-butoxyethyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111260334) is 1-(2-butoxyethyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-butoxyethyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-butoxyethyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCCCOCCN/C(=N/Cc1cccs1)NCC.I.
What is the InChIKey of 1-(2-butoxyethyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is GJXFXAIMHNWQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS.HI/c1-3-5-9-18-10-8-16-14(15-4-2)17-12-13-7-6-11-19-13;/h6-7,11H,3-5,8-10,12H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-(2-butoxyethyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-(2-butoxyethyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 411.35 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111260334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).