2-[(1-ethylpiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C16H24F3IN4O — CID 111803487

IUPAC2-[(1-ethylpiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCCN1CCCCC1C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.I
InChIInChI=1S/C16H23F3N4O.HI/c1-2-23-10-4-3-5-13(23)11-21-15(20)22-12-6-8-14(9-7-12)24-16(17,18)19;/h6-9,13H,2-5,10-11H2,1H3,(H3,20,21,22);1H
InChIKeyJBDHTFZTLZCZER-UHFFFAOYSA-N
MW472.29 g/mol
LogP3.80
Rot. Bonds5

About 2-[(1-ethylpiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-[(1-ethylpiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111803487) has the molecular formula C16H24F3IN4O and a molecular weight of 472.29 g/mol. Its IUPAC name is 2-[(1-ethylpiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-ethylpiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111803487
Molecular FormulaC16H24F3IN4O
Molecular Weight472.29 g/mol
Exact Mass472.09
IUPAC Name2-[(1-ethylpiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCCN1CCCCC1C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.I
InChIInChI=1S/C16H23F3N4O.HI/c1-2-23-10-4-3-5-13(23)11-21-15(20)22-12-6-8-14(9-7-12)24-16(17,18)19;/h6-9,13H,2-5,10-11H2,1H3,(H3,20,21,22);1H
InChIKeyJBDHTFZTLZCZER-UHFFFAOYSA-N
XLogP3.80
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.29
LogP ≤ 53.80
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

2-[(1-ethylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111803513
1-(4-ethylphenyl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine
CID 111803478
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110912442
2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111065345
1-(3,5-dimethylphenyl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine
CID 111803508
2-[(1-benzylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111077996
2-[(1-propylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111081784
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine;hydroiodide
CID 111803497
2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111055118
2-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2098901
2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111057011
2-(3-cyclohexyloxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111035488

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[(1-ethylpiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111803487) is 2-[(1-ethylpiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-ethylpiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(1-ethylpiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is CCN1CCCCC1C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.I.
What is the InChIKey of 2-[(1-ethylpiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is JBDHTFZTLZCZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O.HI/c1-2-23-10-4-3-5-13(23)11-21-15(20)22-12-6-8-14(9-7-12)24-16(17,18)19;/h6-9,13H,2-5,10-11H2,1H3,(H3,20,21,22);1H.
What are the key properties of 2-[(1-ethylpiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[(1-ethylpiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 472.29 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111803487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).