1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C20H30F3N5 — CID 110985898

IUPAC1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(/NC1CCN(Cc2ccccc2)CC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C20H30F3N5/c1-24-19(26-18-9-12-28(14-18)15-20(21,22)23)25-17-7-10-27(11-8-17)13-16-5-3-2-4-6-16/h2-6,17-18H,7-15H2,1H3,(H2,24,25,26)
InChIKeyDTKBFSWIKCUBPT-UHFFFAOYSA-N
MW397.49 g/mol
LogP2.45
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 110985898) has the molecular formula C20H30F3N5 and a molecular weight of 397.49 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID110985898
Molecular FormulaC20H30F3N5
Molecular Weight397.49 g/mol
Exact Mass397.25
IUPAC Name1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(/NC1CCN(Cc2ccccc2)CC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C20H30F3N5/c1-24-19(26-18-9-12-28(14-18)15-20(21,22)23)25-17-7-10-27(11-8-17)13-16-5-3-2-4-6-16/h2-6,17-18H,7-15H2,1H3,(H2,24,25,26)
InChIKeyDTKBFSWIKCUBPT-UHFFFAOYSA-N
XLogP2.45
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.45
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'}

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 48953524
1-(1-benzylpyrrolidin-3-yl)-3-cyclobutyl-2-methylguanidine
CID 119146341
4-benzyl-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide
CID 110959714
1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110957530
1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 110957529
1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915868
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915565
N-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111916094
2-methyl-1-[(4-phenylmethoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915331
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111318150
2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915002
2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914256

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 110985898) is 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(/NC1CCN(Cc2ccccc2)CC1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is DTKBFSWIKCUBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5/c1-24-19(26-18-9-12-28(14-18)15-20(21,22)23)25-17-7-10-27(11-8-17)13-16-5-3-2-4-6-16/h2-6,17-18H,7-15H2,1H3,(H2,24,25,26).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 397.49 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 110985898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).