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

C15H28F3N5O — CID 111065488

IUPAC2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC/N=C(/NCCN1CCOCC1)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H28F3N5O/c1-19-14(20-3-5-22-6-8-24-9-7-22)21-10-13-2-4-23(11-13)12-15(16,17)18/h13H,2-12H2,1H3,(H2,19,20,21)
InChIKeyCTVMIGXEPDOBQP-UHFFFAOYSA-N
MW351.42 g/mol
LogP0.37
Rot. Bonds6

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

2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111065488) has the molecular formula C15H28F3N5O and a molecular weight of 351.42 g/mol. Its IUPAC name is 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111065488
Molecular FormulaC15H28F3N5O
Molecular Weight351.42 g/mol
Exact Mass351.22
IUPAC Name2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC/N=C(/NCCN1CCOCC1)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H28F3N5O/c1-19-14(20-3-5-22-6-8-24-9-7-22)21-10-13-2-4-23(11-13)12-15(16,17)18/h13H,2-12H2,1H3,(H2,19,20,21)
InChIKeyCTVMIGXEPDOBQP-UHFFFAOYSA-N
XLogP0.37
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111065488) is 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is C/N=C(/NCCN1CCOCC1)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is CTVMIGXEPDOBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O/c1-19-14(20-3-5-22-6-8-24-9-7-22)21-10-13-2-4-23(11-13)12-15(16,17)18/h13H,2-12H2,1H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 351.42 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111065488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).