2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C24H32F3IN4O — CID 111832500

IUPAC2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C(F)(F)F)cc1)NCC1(NC(C)c2ccccc2)CCOCC1.I
InChIInChI=1S/C24H31F3N4O.HI/c1-18(20-6-4-3-5-7-20)31-23(12-14-32-15-13-23)17-30-22(28-2)29-16-19-8-10-21(11-9-19)24(25,26)27;/h3-11,18,31H,12-17H2,1-2H3,(H2,28,29,30);1H
InChIKeyKZXLLAMYGFJNTR-UHFFFAOYSA-N
MW576.45 g/mol
LogP4.89
Rot. Bonds7

About 2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111832500) has the molecular formula C24H32F3IN4O and a molecular weight of 576.45 g/mol. Its IUPAC name is 2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111832500
Molecular FormulaC24H32F3IN4O
Molecular Weight576.45 g/mol
Exact Mass576.16
IUPAC Name2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C(F)(F)F)cc1)NCC1(NC(C)c2ccccc2)CCOCC1.I
InChIInChI=1S/C24H31F3N4O.HI/c1-18(20-6-4-3-5-7-20)31-23(12-14-32-15-13-23)17-30-22(28-2)29-16-19-8-10-21(11-9-19)24(25,26)27;/h3-11,18,31H,12-17H2,1-2H3,(H2,28,29,30);1H
InChIKeyKZXLLAMYGFJNTR-UHFFFAOYSA-N
XLogP4.89
TPSA57.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.45
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

Analyze 2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111829133
2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111831193
2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-prop-2-enylguanidine
CID 111826452
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111520942
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111831250
2-methyl-1-(5-methylhexan-2-yl)-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111828695
1-(3-butoxypropyl)-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111829358
1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 110952419
2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111832510
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 109409747
2-methyl-1-[[1-(1-phenylethylamino)cyclopentyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111779427
(2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride
CID 119888303

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111832500) is 2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(C(F)(F)F)cc1)NCC1(NC(C)c2ccccc2)CCOCC1.I.
What is the InChIKey of 2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is KZXLLAMYGFJNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O.HI/c1-18(20-6-4-3-5-7-20)31-23(12-14-32-15-13-23)17-30-22(28-2)29-16-19-8-10-21(11-9-19)24(25,26)27;/h3-11,18,31H,12-17H2,1-2H3,(H2,28,29,30);1H.
What are the key properties of 2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 576.45 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111832500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).