1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C12H22IN3O2S — CID 111257768

IUPAC1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOCCOC)NCc1cccs1.I
InChIInChI=1S/C12H21N3O2S.HI/c1-13-12(14-5-6-17-8-7-16-2)15-10-11-4-3-9-18-11;/h3-4,9H,5-8,10H2,1-2H3,(H2,13,14,15);1H
InChIKeyREKNAOJPVJDTFZ-UHFFFAOYSA-N
MW399.30 g/mol
LogP1.69
Rot. Bonds8

About 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111257768) has the molecular formula C12H22IN3O2S and a molecular weight of 399.30 g/mol. Its IUPAC name is 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111257768
Molecular FormulaC12H22IN3O2S
Molecular Weight399.30 g/mol
Exact Mass399.05
IUPAC Name1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOCCOC)NCc1cccs1.I
InChIInChI=1S/C12H21N3O2S.HI/c1-13-12(14-5-6-17-8-7-16-2)15-10-11-4-3-9-18-11;/h3-4,9H,5-8,10H2,1-2H3,(H2,13,14,15);1H
InChIKeyREKNAOJPVJDTFZ-UHFFFAOYSA-N
XLogP1.69
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 51.69
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

1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258280
1-benzyl-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110952649
N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111257618
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581303
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111491931
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673940
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111260135
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259720
1-(2-ethoxyethyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349597
2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111783436
methyl 4-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111162312
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111491932

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111257768) is 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCOCCOC)NCc1cccs1.I.
What is the InChIKey of 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is REKNAOJPVJDTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S.HI/c1-13-12(14-5-6-17-8-7-16-2)15-10-11-4-3-9-18-11;/h3-4,9H,5-8,10H2,1-2H3,(H2,13,14,15);1H.
What are the key properties of 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 399.30 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111257768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).