2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

C21H32F3N5 — CID 111326136

IUPAC2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC/N=C(\NCC1CCN(CC(F)(F)F)C1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C21H32F3N5/c1-25-20(26-13-17-9-12-28(15-17)16-21(22,23)24)27-14-19(29-10-5-6-11-29)18-7-3-2-4-8-18/h2-4,7-8,17,19H,5-6,9-16H2,1H3,(H2,25,26,27)
InChIKeyBAKBMFUHFRCMHY-UHFFFAOYSA-N
MW411.52 g/mol
LogP2.87
Rot. Bonds7

About 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111326136) has the molecular formula C21H32F3N5 and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111326136
Molecular FormulaC21H32F3N5
Molecular Weight411.52 g/mol
Exact Mass411.26
IUPAC Name2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC/N=C(\NCC1CCN(CC(F)(F)F)C1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C21H32F3N5/c1-25-20(26-13-17-9-12-28(15-17)16-21(22,23)24)27-14-19(29-10-5-6-11-29)18-7-3-2-4-8-18/h2-4,7-8,17,19H,5-6,9-16H2,1H3,(H2,25,26,27)
InChIKeyBAKBMFUHFRCMHY-UHFFFAOYSA-N
XLogP2.87
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.87
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-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111325746
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111789468
1-benzyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110954003
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111284028
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111583743
2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915558
1-(cyclopropylmethyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111870501
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111174713
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111694590
2-methyl-1-propan-2-yl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111125434
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111308934
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111304122

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111326136) is 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is C/N=C(\NCC1CCN(CC(F)(F)F)C1)NCC(c1ccccc1)N1CCCC1.
What is the InChIKey of 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is BAKBMFUHFRCMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N5/c1-25-20(26-13-17-9-12-28(15-17)16-21(22,23)24)27-14-19(29-10-5-6-11-29)18-7-3-2-4-8-18/h2-4,7-8,17,19H,5-6,9-16H2,1H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 411.52 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111326136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).