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

C14H29F3IN5O — CID 111066478

IUPAC2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCN(CCC/N=C(\N)NCCCN1CCOCC1)CC(F)(F)F.I
InChIInChI=1S/C14H28F3N5O.HI/c1-21(12-14(15,16)17)6-2-4-19-13(18)20-5-3-7-22-8-10-23-11-9-22;/h2-12H2,1H3,(H3,18,19,20);1H
InChIKeyBPFIRDVBCAPXJU-UHFFFAOYSA-N
MW467.32 g/mol
LogP1.12
Rot. Bonds9

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

2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111066478) has the molecular formula C14H29F3IN5O and a molecular weight of 467.32 g/mol. Its IUPAC name is 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111066478
Molecular FormulaC14H29F3IN5O
Molecular Weight467.32 g/mol
Exact Mass467.14
IUPAC Name2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCN(CCC/N=C(\N)NCCCN1CCOCC1)CC(F)(F)F.I
InChIInChI=1S/C14H28F3N5O.HI/c1-21(12-14(15,16)17)6-2-4-19-13(18)20-5-3-7-22-8-10-23-11-9-22;/h2-12H2,1H3,(H3,18,19,20);1H
InChIKeyBPFIRDVBCAPXJU-UHFFFAOYSA-N
XLogP1.12
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 51.12
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

4-(6-Fluoro-2-methyl-1,2-dihydro-1,3,5-triazin-4-yl)morpholine
CID 176521204
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
N-(2-methoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376216
N-(2-methoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376217
N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376310
N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376311
N-ethyl-N'-(2-methoxyethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376956
N'-methyl-N-[2-(2-methylpropoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377056
N-(2-ethoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377516

Frequently Asked Questions

What is the IUPAC name of 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111066478) is 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CN(CCC/N=C(\N)NCCCN1CCOCC1)CC(F)(F)F.I.
What is the InChIKey of 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is BPFIRDVBCAPXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3N5O.HI/c1-21(12-14(15,16)17)6-2-4-19-13(18)20-5-3-7-22-8-10-23-11-9-22;/h2-12H2,1H3,(H3,18,19,20);1H.
What are the key properties of 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 467.32 g/mol, XLogP of 1.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111066478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).