2-[2-[cyclopentyl(methyl)amino]ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C17H31IN4S — CID 111838734

IUPAC2-[2-[cyclopentyl(methyl)amino]ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN(C)C1CCCC1)NCCc1cccs1.I
InChIInChI=1S/C17H30N4S.HI/c1-3-18-17(19-11-10-16-9-6-14-22-16)20-12-13-21(2)15-7-4-5-8-15;/h6,9,14-15H,3-5,7-8,10-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyNWLLGJDSLJIIDN-UHFFFAOYSA-N
MW450.43 g/mol
LogP3.34
Rot. Bonds8

About 2-[2-[cyclopentyl(methyl)amino]ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-[2-[cyclopentyl(methyl)amino]ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111838734) has the molecular formula C17H31IN4S and a molecular weight of 450.43 g/mol. Its IUPAC name is 2-[2-[cyclopentyl(methyl)amino]ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[cyclopentyl(methyl)amino]ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111838734
Molecular FormulaC17H31IN4S
Molecular Weight450.43 g/mol
Exact Mass450.13
IUPAC Name2-[2-[cyclopentyl(methyl)amino]ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN(C)C1CCCC1)NCCc1cccs1.I
InChIInChI=1S/C17H30N4S.HI/c1-3-18-17(19-11-10-16-9-6-14-22-16)20-12-13-21(2)15-7-4-5-8-15;/h6,9,14-15H,3-5,7-8,10-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyNWLLGJDSLJIIDN-UHFFFAOYSA-N
XLogP3.34
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-2-[2-[ethyl(methyl)amino]ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349083
1-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
1-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349647
2-[3-[cyclohexyl(methyl)amino]propyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111057350
2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111766485
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111348908
2-[2-[cyclopentyl(methyl)amino]ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111544898
3-[2-[[N'-[2-[cyclohexyl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668019
1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111138957
2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111351178
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419155
1-ethyl-2-(2-sulfamoylethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351289

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopentyl(methyl)amino]ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[cyclopentyl(methyl)amino]ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111838734) is 2-[2-[cyclopentyl(methyl)amino]ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[cyclopentyl(methyl)amino]ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[cyclopentyl(methyl)amino]ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCN(C)C1CCCC1)NCCc1cccs1.I.
What is the InChIKey of 2-[2-[cyclopentyl(methyl)amino]ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is NWLLGJDSLJIIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S.HI/c1-3-18-17(19-11-10-16-9-6-14-22-16)20-12-13-21(2)15-7-4-5-8-15;/h6,9,14-15H,3-5,7-8,10-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-[2-[cyclopentyl(methyl)amino]ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-[2-[cyclopentyl(methyl)amino]ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 450.43 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopentyl(methyl)amino]ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111838734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).