2-methyl-1-(1-propylpiperidin-4-yl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C19H30F3IN4O — CID 111020062

IUPAC2-methyl-1-(1-propylpiperidin-4-yl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCc2ccccc2OCC(F)(F)F)CC1.I
InChIInChI=1S/C19H29F3N4O.HI/c1-3-10-26-11-8-16(9-12-26)25-18(23-2)24-13-15-6-4-5-7-17(15)27-14-19(20,21)22;/h4-7,16H,3,8-14H2,1-2H3,(H2,23,24,25);1H
InChIKeyUGIHBRVCNBRMEE-UHFFFAOYSA-N
MW514.37 g/mol
LogP3.79
Rot. Bonds7

About 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-(1-propylpiperidin-4-yl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111020062) has the molecular formula C19H30F3IN4O and a molecular weight of 514.37 g/mol. Its IUPAC name is 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(1-propylpiperidin-4-yl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111020062
Molecular FormulaC19H30F3IN4O
Molecular Weight514.37 g/mol
Exact Mass514.14
IUPAC Name2-methyl-1-(1-propylpiperidin-4-yl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCc2ccccc2OCC(F)(F)F)CC1.I
InChIInChI=1S/C19H29F3N4O.HI/c1-3-10-26-11-8-16(9-12-26)25-18(23-2)24-13-15-6-4-5-7-17(15)27-14-19(20,21)22;/h4-7,16H,3,8-14H2,1-2H3,(H2,23,24,25);1H
InChIKeyUGIHBRVCNBRMEE-UHFFFAOYSA-N
XLogP3.79
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.37
LogP ≤ 53.79
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-[(2-cyclopentyloxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111016781
2-methyl-1-(1-propylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111019701
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255952
2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914256
1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111869990
2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017642
1-cyclopentyl-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110990264
2-methyl-1-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472012
1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760346
1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914192
1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111789027
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019723

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111020062) is 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCc2ccccc2OCC(F)(F)F)CC1.I.
What is the InChIKey of 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is UGIHBRVCNBRMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O.HI/c1-3-10-26-11-8-16(9-12-26)25-18(23-2)24-13-15-6-4-5-7-17(15)27-14-19(20,21)22;/h4-7,16H,3,8-14H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(1-propylpiperidin-4-yl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 514.37 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111020062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).