2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide

C22H35IN6O — CID 111701356

IUPAC2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC2CCCC2)cc1)NCCn1cnnc1CC.I
InChIInChI=1S/C22H34N6O.HI/c1-3-21-27-26-17-28(21)16-15-25-22(23-4-2)24-14-13-18-9-11-20(12-10-18)29-19-7-5-6-8-19;/h9-12,17,19H,3-8,13-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyQWYXJQFAFKEBMX-UHFFFAOYSA-N
MW526.47 g/mol
LogP3.58
Rot. Bonds10

About 2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide

2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111701356) has the molecular formula C22H35IN6O and a molecular weight of 526.47 g/mol. Its IUPAC name is 2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111701356
Molecular FormulaC22H35IN6O
Molecular Weight526.47 g/mol
Exact Mass526.19
IUPAC Name2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC2CCCC2)cc1)NCCn1cnnc1CC.I
InChIInChI=1S/C22H34N6O.HI/c1-3-21-27-26-17-28(21)16-15-25-22(23-4-2)24-14-13-18-9-11-20(12-10-18)29-19-7-5-6-8-19;/h9-12,17,19H,3-8,13-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyQWYXJQFAFKEBMX-UHFFFAOYSA-N
XLogP3.58
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111700342
2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111701183
methyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]benzoate
CID 111700341
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111699395
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111700609
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111699498
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511735
2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136922262
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(3-methylphenyl)ethyl]guanidine
CID 111700061
1-butan-2-yl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111492000
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111701380
1-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111512618

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide (CID 111701356) is 2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccc(OC2CCCC2)cc1)NCCn1cnnc1CC.I.
What is the InChIKey of 2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is QWYXJQFAFKEBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O.HI/c1-3-21-27-26-17-28(21)16-15-25-22(23-4-2)24-14-13-18-9-11-20(12-10-18)29-19-7-5-6-8-19;/h9-12,17,19H,3-8,13-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?
2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 526.47 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111701356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).