2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

C20H30F3IN4O — CID 111295786

IUPAC2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC(=O)N1CCCC(C)C1)NCCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C20H29F3N4O.HI/c1-15-4-3-13-27(14-15)18(28)10-12-26-19(24-2)25-11-9-16-5-7-17(8-6-16)20(21,22)23;/h5-8,15H,3-4,9-14H2,1-2H3,(H2,24,25,26);1H
InChIKeyRSPYFRQGYAYBAB-UHFFFAOYSA-N
MW526.39 g/mol
LogP3.68
Rot. Bonds6

About 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111295786) has the molecular formula C20H30F3IN4O and a molecular weight of 526.39 g/mol. Its IUPAC name is 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111295786
Molecular FormulaC20H30F3IN4O
Molecular Weight526.39 g/mol
Exact Mass526.14
IUPAC Name2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC(=O)N1CCCC(C)C1)NCCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C20H29F3N4O.HI/c1-15-4-3-13-27(14-15)18(28)10-12-26-19(24-2)25-11-9-16-5-7-17(8-6-16)20(21,22)23;/h5-8,15H,3-4,9-14H2,1-2H3,(H2,24,25,26);1H
InChIKeyRSPYFRQGYAYBAB-UHFFFAOYSA-N
XLogP3.68
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.39
LogP ≤ 53.68
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

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111395240
1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 110953435
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111948478
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111845375
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412751
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412752
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326575
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111857315
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111622135
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 110996255
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111388620
1-hexyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111162197

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 111295786) is 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is C/N=C(\NCCC(=O)N1CCCC(C)C1)NCCc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is RSPYFRQGYAYBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O.HI/c1-15-4-3-13-27(14-15)18(28)10-12-26-19(24-2)25-11-9-16-5-7-17(8-6-16)20(21,22)23;/h5-8,15H,3-4,9-14H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 526.39 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111295786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).