2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide

C15H26F3IN4 — CID 120662553

IUPAC2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NC1CC(N2CCC(C(F)(F)F)CC2)C1.I
InChIInChI=1S/C15H25F3N4.HI/c1-10(2)9-20-14(19)21-12-7-13(8-12)22-5-3-11(4-6-22)15(16,17)18;/h11-13H,1,3-9H2,2H3,(H3,19,20,21);1H
InChIKeyBRMUYJLJACOHQO-UHFFFAOYSA-N
MW446.30 g/mol
LogP2.89
Rot. Bonds4

About 2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide

2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide (PubChem CID 120662553) has the molecular formula C15H26F3IN4 and a molecular weight of 446.30 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide
PubChem CID120662553
Molecular FormulaC15H26F3IN4
Molecular Weight446.30 g/mol
Exact Mass446.12
IUPAC Name2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NC1CC(N2CCC(C(F)(F)F)CC2)C1.I
InChIInChI=1S/C15H25F3N4.HI/c1-10(2)9-20-14(19)21-12-7-13(8-12)22-5-3-11(4-6-22)15(16,17)18;/h11-13H,1,3-9H2,2H3,(H3,19,20,21);1H
InChIKeyBRMUYJLJACOHQO-UHFFFAOYSA-N
XLogP2.89
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 52.89
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide?
The IUPAC name of 2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide (CID 120662553) is 2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide is C=C(C)C/N=C(\N)NC1CC(N2CCC(C(F)(F)F)CC2)C1.I.
What is the InChIKey of 2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide?
The InChIKey is BRMUYJLJACOHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N4.HI/c1-10(2)9-20-14(19)21-12-7-13(8-12)22-5-3-11(4-6-22)15(16,17)18;/h11-13H,1,3-9H2,2H3,(H3,19,20,21);1H.
What are the key properties of 2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide?
2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide has a molecular weight of 446.30 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide is sourced from PubChem (CID 120662553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).