1-cyclopentyl-3-ethyl-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide

C17H28IN3O — CID 110992728

IUPAC1-cyclopentyl-3-ethyl-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCOc1ccccc1C)NC1CCCC1.I
InChIInChI=1S/C17H27N3O.HI/c1-3-18-17(20-15-9-5-6-10-15)19-12-13-21-16-11-7-4-8-14(16)2;/h4,7-8,11,15H,3,5-6,9-10,12-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyWRDWORYXTOWXGM-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.49
Rot. Bonds6

About 1-cyclopentyl-3-ethyl-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide

1-cyclopentyl-3-ethyl-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 110992728) has the molecular formula C17H28IN3O and a molecular weight of 417.34 g/mol. Its IUPAC name is 1-cyclopentyl-3-ethyl-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-3-ethyl-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID110992728
Molecular FormulaC17H28IN3O
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC Name1-cyclopentyl-3-ethyl-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCOc1ccccc1C)NC1CCCC1.I
InChIInChI=1S/C17H27N3O.HI/c1-3-18-17(20-15-9-5-6-10-15)19-12-13-21-16-11-7-4-8-14(16)2;/h4,7-8,11,15H,3,5-6,9-10,12-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyWRDWORYXTOWXGM-UHFFFAOYSA-N
XLogP3.49
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-2-[2-(2-methylphenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019928
ethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328058
1-ethyl-3-(2-methylcyclopropyl)-2-[2-(2-methylphenoxy)ethyl]guanidine
CID 111963329
1-cyclopropyl-3-ethyl-2-(2-naphthalen-1-yloxyethyl)guanidine;hydroiodide
CID 110988455
1-cyclopropyl-2-[2-(2,4-difluorophenoxy)ethyl]-3-ethylguanidine
CID 111548975
2-[2-(2,6-dimethylphenoxy)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190342
1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-prop-2-ynylguanidine
CID 136921987
1-cyclopentyl-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine
CID 109400891
1-ethyl-3-[3-(2-methylphenoxy)propyl]-2-propylguanidine;hydroiodide
CID 111782705
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(2-propan-2-ylphenoxy)ethyl]guanidine
CID 111979179
2-[2-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111979027
1-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylguanidine
CID 110987756

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-ethyl-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-3-ethyl-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide (CID 110992728) is 1-cyclopentyl-3-ethyl-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-3-ethyl-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-3-ethyl-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CCOc1ccccc1C)NC1CCCC1.I.
What is the InChIKey of 1-cyclopentyl-3-ethyl-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is WRDWORYXTOWXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.HI/c1-3-18-17(20-15-9-5-6-10-15)19-12-13-21-16-11-7-4-8-14(16)2;/h4,7-8,11,15H,3,5-6,9-10,12-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-cyclopentyl-3-ethyl-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide?
1-cyclopentyl-3-ethyl-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-ethyl-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110992728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).