2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C18H26F3IN4O — CID 109471814

IUPAC2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccc(C(=O)N2CCCCC2)cc1.I
InChIInChI=1S/C18H25F3N4O.HI/c1-22-17(23-10-9-18(19,20)21)24-13-14-5-7-15(8-6-14)16(26)25-11-3-2-4-12-25;/h5-8H,2-4,9-13H2,1H3,(H2,22,23,24);1H
InChIKeyCKKATFMXWVDLQF-UHFFFAOYSA-N
MW498.33 g/mol
LogP3.55
Rot. Bonds5

About 2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471814) has the molecular formula C18H26F3IN4O and a molecular weight of 498.33 g/mol. Its IUPAC name is 2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471814
Molecular FormulaC18H26F3IN4O
Molecular Weight498.33 g/mol
Exact Mass498.11
IUPAC Name2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccc(C(=O)N2CCCCC2)cc1.I
InChIInChI=1S/C18H25F3N4O.HI/c1-22-17(23-10-9-18(19,20)21)24-13-14-5-7-15(8-6-14)16(26)25-11-3-2-4-12-25;/h5-8H,2-4,9-13H2,1H3,(H2,22,23,24);1H
InChIKeyCKKATFMXWVDLQF-UHFFFAOYSA-N
XLogP3.55
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.33
LogP ≤ 53.55
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-methyl-1-[[3-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109465286
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111231046
1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110953717
1,2-dimethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110918753
2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393978
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111844564
2-methyl-1-(4-methylsulfanylbutyl)-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111626697
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111844565
1-(2-cycloheptyloxyethyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111575344
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111358083
1-(3-butoxypropyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111238789
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111948102

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471814) is 2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCc1ccc(C(=O)N2CCCCC2)cc1.I.
What is the InChIKey of 2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is CKKATFMXWVDLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O.HI/c1-22-17(23-10-9-18(19,20)21)24-13-14-5-7-15(8-6-14)16(26)25-11-3-2-4-12-25;/h5-8H,2-4,9-13H2,1H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 498.33 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).