1-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

C13H26F3IN4O2 — CID 111057697

IUPAC1-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCCOCC(F)(F)F)NCCCN1CCOCC1
InChIInChI=1S/C13H25F3N4O2.HI/c14-13(15,16)11-22-8-2-4-19-12(17)18-3-1-5-20-6-9-21-10-7-20;/h1-11H2,(H3,17,18,19);1H
InChIKeyHTDMOXWSJAENKU-UHFFFAOYSA-N
MW454.28 g/mol
LogP1.20
Rot. Bonds9

About 1-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

1-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111057697) has the molecular formula C13H26F3IN4O2 and a molecular weight of 454.28 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID111057697
Molecular FormulaC13H26F3IN4O2
Molecular Weight454.28 g/mol
Exact Mass454.11
IUPAC Name1-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCCOCC(F)(F)F)NCCCN1CCOCC1
InChIInChI=1S/C13H25F3N4O2.HI/c14-13(15,16)11-22-8-2-4-19-12(17)18-3-1-5-20-6-9-21-10-7-20;/h1-11H2,(H3,17,18,19);1H
InChIKeyHTDMOXWSJAENKU-UHFFFAOYSA-N
XLogP1.20
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 91644058
2-Methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 91659449
2-methyl-1-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 99848257
2-methyl-1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 99848258
2-Methyl-1-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471146
2-Methyl-1-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109471147
1-Ethyl-2-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471708
1-Ethyl-2-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109471709
1-Ethyl-2-[(4-methylmorpholin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471790
1-Ethyl-2-[(4-methylmorpholin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471791
1-[3-(2,6-Dimethylmorpholin-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471966
1-[3-(2,6-Dimethylmorpholin-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471967

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111057697) is 1-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is I.N/C(=N\CCCOCC(F)(F)F)NCCCN1CCOCC1.
What is the InChIKey of 1-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is HTDMOXWSJAENKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4O2.HI/c14-13(15,16)11-22-8-2-4-19-12(17)18-3-1-5-20-6-9-21-10-7-20;/h1-11H2,(H3,17,18,19);1H.
What are the key properties of 1-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
1-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 454.28 g/mol, XLogP of 1.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111057697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).