4-benzyl-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide

C19H29F3IN5 — CID 110959714

IUPAC4-benzyl-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C19H28F3N5.HI/c1-23-18(24-17-7-8-26(14-17)15-19(20,21)22)27-11-9-25(10-12-27)13-16-5-3-2-4-6-16;/h2-6,17H,7-15H2,1H3,(H,23,24);1H
InChIKeyYEGMPZRPBLUBIN-UHFFFAOYSA-N
MW511.37 g/mol
LogP2.63
Rot. Bonds4

About 4-benzyl-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide

4-benzyl-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110959714) has the molecular formula C19H29F3IN5 and a molecular weight of 511.37 g/mol. Its IUPAC name is 4-benzyl-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-benzyl-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide
PubChem CID110959714
Molecular FormulaC19H29F3IN5
Molecular Weight511.37 g/mol
Exact Mass511.14
IUPAC Name4-benzyl-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C19H28F3N5.HI/c1-23-18(24-17-7-8-26(14-17)15-19(20,21)22)27-11-9-25(10-12-27)13-16-5-3-2-4-6-16;/h2-6,17H,7-15H2,1H3,(H,23,24);1H
InChIKeyYEGMPZRPBLUBIN-UHFFFAOYSA-N
XLogP2.63
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
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-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110985898
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide
CID 111189003
4-(2-chlorophenyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide
CID 111177406
1-(1-benzylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 48953524
1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915868
N-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111916094
2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
CID 110959918
1-(1-benzylpyrrolidin-3-yl)-3-cyclobutyl-2-methylguanidine
CID 119146341
4-benzyl-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960598
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914763
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914162
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-benzyl-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide (CID 110959714) is 4-benzyl-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-benzyl-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-benzyl-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide is C/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 4-benzyl-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is YEGMPZRPBLUBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N5.HI/c1-23-18(24-17-7-8-26(14-17)15-19(20,21)22)27-11-9-25(10-12-27)13-16-5-3-2-4-6-16;/h2-6,17H,7-15H2,1H3,(H,23,24);1H.
What are the key properties of 4-benzyl-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide?
4-benzyl-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 511.37 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110959714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).