2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C18H27F3IN3O — CID 109474276

IUPAC2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC1CCCC1)NCCC(F)(F)F.I
InChIInChI=1S/C18H26F3N3O.HI/c1-2-22-17(23-12-11-18(19,20)21)24-13-14-7-3-6-10-16(14)25-15-8-4-5-9-15;/h3,6-7,10,15H,2,4-5,8-9,11-13H2,1H3,(H2,22,23,24);1H
InChIKeyDZVXXZUWHFIXCA-UHFFFAOYSA-N
MW485.33 g/mol
LogP4.63
Rot. Bonds7

About 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474276) has the molecular formula C18H27F3IN3O and a molecular weight of 485.33 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474276
Molecular FormulaC18H27F3IN3O
Molecular Weight485.33 g/mol
Exact Mass485.12
IUPAC Name2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC1CCCC1)NCCC(F)(F)F.I
InChIInChI=1S/C18H26F3N3O.HI/c1-2-22-17(23-12-11-18(19,20)21)24-13-14-7-3-6-10-16(14)25-15-8-4-5-9-15;/h3,6-7,10,15H,2,4-5,8-9,11-13H2,1H3,(H2,22,23,24);1H
InChIKeyDZVXXZUWHFIXCA-UHFFFAOYSA-N
XLogP4.63
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.33
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine
CID 111625952
1-butyl-2-[(2-cyclobutyloxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111625927
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111625872
N-[2-[[N'-[(2-cyclopentyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928033
N-[2-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111625873
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111127294
2-[(2-cyclobutyloxyphenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 111791028
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672867
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139972
3-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111625972
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614903
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111625809

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474276) is 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC1CCCC1)NCCC(F)(F)F.I.
What is the InChIKey of 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is DZVXXZUWHFIXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O.HI/c1-2-22-17(23-12-11-18(19,20)21)24-13-14-7-3-6-10-16(14)25-15-8-4-5-9-15;/h3,6-7,10,15H,2,4-5,8-9,11-13H2,1H3,(H2,22,23,24);1H.
What are the key properties of 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 485.33 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).