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

C17H33F3IN5O — CID 111822530

IUPAC2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NCCN1CCOCC1.I
InChIInChI=1S/C17H32F3N5O.HI/c1-21-16(23-6-9-24-10-12-26-13-11-24)22-5-2-15-3-7-25(8-4-15)14-17(18,19)20;/h15H,2-14H2,1H3,(H2,21,22,23);1H
InChIKeyICWGUAGYHLDVEH-UHFFFAOYSA-N
MW507.38 g/mol
LogP1.77
Rot. Bonds7

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

2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 111822530) has the molecular formula C17H33F3IN5O and a molecular weight of 507.38 g/mol. Its IUPAC name is 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
PubChem CID111822530
Molecular FormulaC17H33F3IN5O
Molecular Weight507.38 g/mol
Exact Mass507.17
IUPAC Name2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NCCN1CCOCC1.I
InChIInChI=1S/C17H32F3N5O.HI/c1-21-16(23-6-9-24-10-12-26-13-11-24)22-5-2-15-3-7-25(8-4-15)14-17(18,19)20;/h15H,2-14H2,1H3,(H2,21,22,23);1H
InChIKeyICWGUAGYHLDVEH-UHFFFAOYSA-N
XLogP1.77
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.38
LogP ≤ 51.77
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-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (CID 111822530) is 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is C/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NCCN1CCOCC1.I.
What is the InChIKey of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The InChIKey is ICWGUAGYHLDVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O.HI/c1-21-16(23-6-9-24-10-12-26-13-11-24)22-5-2-15-3-7-25(8-4-15)14-17(18,19)20;/h15H,2-14H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 507.38 g/mol, XLogP of 1.77, 7 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-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111822530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).