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

C15H29F3IN5O — CID 111065487

IUPAC2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCOCC1)NCC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C15H28F3N5O.HI/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);1H
InChIKeyOEWCNDYLCVDZBK-UHFFFAOYSA-N
MW479.33 g/mol
LogP0.99
Rot. Bonds6

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

2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111065487) has the molecular formula C15H29F3IN5O and a molecular weight of 479.33 g/mol. Its IUPAC name is 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID111065487
Molecular FormulaC15H29F3IN5O
Molecular Weight479.33 g/mol
Exact Mass479.14
IUPAC Name2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCOCC1)NCC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C15H28F3N5O.HI/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);1H
InChIKeyOEWCNDYLCVDZBK-UHFFFAOYSA-N
XLogP0.99
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 50.99
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'}, {'alert_name': 'iodine', '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;hydroiodide?
The IUPAC name of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 111065487) is 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is C/N=C(/NCCN1CCOCC1)NCC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is OEWCNDYLCVDZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O.HI/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);1H.
What are the key properties of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
2-methyl-1-(2-morpholin-4-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 479.33 g/mol, XLogP of 0.99, 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;hydroiodide is sourced from PubChem (CID 111065487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).