2-(3-piperidin-1-ylcyclobutyl)-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C17H24F3IN4O — CID 120663019

IUPAC2-(3-piperidin-1-ylcyclobutyl)-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\C1CC(N2CCCCC2)C1)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H23F3N4O.HI/c18-17(19,20)25-15-6-4-5-12(11-15)22-16(21)23-13-9-14(10-13)24-7-2-1-3-8-24;/h4-6,11,13-14H,1-3,7-10H2,(H3,21,22,23);1H
InChIKeyIDAIXXKBMNKWSX-UHFFFAOYSA-N
MW484.30 g/mol
LogP3.95
Rot. Bonds4

About 2-(3-piperidin-1-ylcyclobutyl)-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-(3-piperidin-1-ylcyclobutyl)-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 120663019) has the molecular formula C17H24F3IN4O and a molecular weight of 484.30 g/mol. Its IUPAC name is 2-(3-piperidin-1-ylcyclobutyl)-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-piperidin-1-ylcyclobutyl)-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID120663019
Molecular FormulaC17H24F3IN4O
Molecular Weight484.30 g/mol
Exact Mass484.09
IUPAC Name2-(3-piperidin-1-ylcyclobutyl)-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\C1CC(N2CCCCC2)C1)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H23F3N4O.HI/c18-17(19,20)25-15-6-4-5-12(11-15)22-16(21)23-13-9-14(10-13)24-7-2-1-3-8-24;/h4-6,11,13-14H,1-3,7-10H2,(H3,21,22,23);1H
InChIKeyIDAIXXKBMNKWSX-UHFFFAOYSA-N
XLogP3.95
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.30
LogP ≤ 53.95
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-(3-ethylphenyl)-2-(3-piperidin-1-ylcyclobutyl)guanidine
CID 120662966
1-(3-methoxyphenyl)-2-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine
CID 120662544
1-(3,4-dimethoxyphenyl)-2-(3-piperidin-1-ylcyclobutyl)guanidine
CID 120663010
1-(2,3-dihydro-1H-inden-5-yl)-2-(3-piperidin-1-ylcyclobutyl)guanidine;hydroiodide
CID 120662989
1-(3,5-dimethylphenyl)-2-(3-piperidin-1-ylcyclobutyl)guanidine
CID 120663034
N-[3-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
CID 52560778
N-[3-(trifluoromethoxy)phenyl]-1,5-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 75394664
(3S)-1-(2-methylpropanoyl)-N-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 51937786
4-amino-N-[3-(trifluoromethoxy)phenyl]cyclohexane-1-carboxamide
CID 60848453
1-(4-ethylphenyl)-2-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine
CID 120662526
2-(3,3-difluorocyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120514472
2-naphthalen-1-yl-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 18751670

Frequently Asked Questions

What is the IUPAC name of 2-(3-piperidin-1-ylcyclobutyl)-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-piperidin-1-ylcyclobutyl)-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 120663019) is 2-(3-piperidin-1-ylcyclobutyl)-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-piperidin-1-ylcyclobutyl)-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-piperidin-1-ylcyclobutyl)-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide is I.N/C(=N\C1CC(N2CCCCC2)C1)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-(3-piperidin-1-ylcyclobutyl)-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is IDAIXXKBMNKWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O.HI/c18-17(19,20)25-15-6-4-5-12(11-15)22-16(21)23-13-9-14(10-13)24-7-2-1-3-8-24;/h4-6,11,13-14H,1-3,7-10H2,(H3,21,22,23);1H.
What are the key properties of 2-(3-piperidin-1-ylcyclobutyl)-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-(3-piperidin-1-ylcyclobutyl)-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 484.30 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-piperidin-1-ylcyclobutyl)-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 120663019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).