2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide

C17H26F3IN4O2 — CID 111059502

IUPAC2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC(F)(F)F)cc1)NCCN1CCOCC1.I
InChIInChI=1S/C17H25F3N4O2.HI/c1-21-16(23-8-9-24-10-12-25-13-11-24)22-7-6-14-2-4-15(5-3-14)26-17(18,19)20;/h2-5H,6-13H2,1H3,(H2,21,22,23);1H
InChIKeyQBNIFCYVPYOAIY-UHFFFAOYSA-N
MW502.32 g/mol
LogP2.24
Rot. Bonds7

About 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide

2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111059502) has the molecular formula C17H26F3IN4O2 and a molecular weight of 502.32 g/mol. Its IUPAC name is 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111059502
Molecular FormulaC17H26F3IN4O2
Molecular Weight502.32 g/mol
Exact Mass502.11
IUPAC Name2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC(F)(F)F)cc1)NCCN1CCOCC1.I
InChIInChI=1S/C17H25F3N4O2.HI/c1-21-16(23-8-9-24-10-12-25-13-11-24)22-7-6-14-2-4-15(5-3-14)26-17(18,19)20;/h2-5H,6-13H2,1H3,(H2,21,22,23);1H
InChIKeyQBNIFCYVPYOAIY-UHFFFAOYSA-N
XLogP2.24
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.32
LogP ≤ 52.24
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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Related Compounds

2-methyl-1-(2-morpholin-4-ylethyl)-3-(2-phenylethyl)guanidine
CID 111022923
methyl 4-[2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]benzoate
CID 111040659
2-methyl-1-(2-methylpropyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111180341
2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037415
1-(cyclopropylmethyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111867838
2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111344939
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111035440
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111562794
1-[(4-bromophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111749839
1-(4-ethoxybutyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111943966
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111026889
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053889

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide (CID 111059502) is 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(OC(F)(F)F)cc1)NCCN1CCOCC1.I.
What is the InChIKey of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is QBNIFCYVPYOAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O2.HI/c1-21-16(23-8-9-24-10-12-25-13-11-24)22-7-6-14-2-4-15(5-3-14)26-17(18,19)20;/h2-5H,6-13H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide?
2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 502.32 g/mol, XLogP of 2.24, 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-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111059502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).