2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C22H28F3IN4O — CID 110954495

IUPAC2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCc1ccc(N2CCOCC2)cc1C(F)(F)F.I
InChIInChI=1S/C22H27F3N4O.HI/c1-2-26-21(27-15-17-6-4-3-5-7-17)28-16-18-8-9-19(14-20(18)22(23,24)25)29-10-12-30-13-11-29;/h3-9,14H,2,10-13,15-16H2,1H3,(H2,26,27,28);1H
InChIKeyNWYUUKMRWYOWGC-UHFFFAOYSA-N
MW548.39 g/mol
LogP4.42
Rot. Bonds6

About 2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110954495) has the molecular formula C22H28F3IN4O and a molecular weight of 548.39 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID110954495
Molecular FormulaC22H28F3IN4O
Molecular Weight548.39 g/mol
Exact Mass548.13
IUPAC Name2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCc1ccc(N2CCOCC2)cc1C(F)(F)F.I
InChIInChI=1S/C22H27F3N4O.HI/c1-2-26-21(27-15-17-6-4-3-5-7-17)28-16-18-8-9-19(14-20(18)22(23,24)25)29-10-12-30-13-11-29;/h3-9,14H,2,10-13,15-16H2,1H3,(H2,26,27,28);1H
InChIKeyNWYUUKMRWYOWGC-UHFFFAOYSA-N
XLogP4.42
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.39
LogP ≤ 54.42
H-Bond Donors ≤ 52
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-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(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-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111939379
2-methyl-1-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135770
1-tert-butyl-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110966843
1-(cyclopropylmethyl)-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111868353
1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111889881
1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111359004
1-cyclopropyl-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 110989189
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134132
2-[[N-ethyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365277
1-ethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111690417
2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111244274
1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111889359

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 110954495) is 2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1)NCc1ccc(N2CCOCC2)cc1C(F)(F)F.I.
What is the InChIKey of 2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is NWYUUKMRWYOWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O.HI/c1-2-26-21(27-15-17-6-4-3-5-7-17)28-16-18-8-9-19(14-20(18)22(23,24)25)29-10-12-30-13-11-29;/h3-9,14H,2,10-13,15-16H2,1H3,(H2,26,27,28);1H.
What are the key properties of 2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 548.39 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110954495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).