2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine

C20H30F3N3O3 — CID 111643590

IUPAC2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H30F3N3O3/c1-24-19(25-8-3-10-28-15-16-6-11-27-12-7-16)26-9-13-29-18-5-2-4-17(14-18)20(21,22)23/h2,4-5,14,16H,3,6-13,15H2,1H3,(H2,24,25,26)
InChIKeyOEHLHQZFAJGECM-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.08
Rot. Bonds10

About 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine

2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine (PubChem CID 111643590) has the molecular formula C20H30F3N3O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
PubChem CID111643590
Molecular FormulaC20H30F3N3O3
Molecular Weight417.47 g/mol
Exact Mass417.22
IUPAC Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H30F3N3O3/c1-24-19(25-8-3-10-28-15-16-6-11-27-12-7-16)26-9-13-29-18-5-2-4-17(14-18)20(21,22)23/h2,4-5,14,16H,3,6-13,15H2,1H3,(H2,24,25,26)
InChIKeyOEHLHQZFAJGECM-UHFFFAOYSA-N
XLogP3.08
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.08
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'}

Analyze 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine 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-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644374
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine
CID 111644452
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111644451
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
CID 111644422
2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111073021
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643681
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111797532
1-[2-(3-chlorophenoxy)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391520
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111392031
1-[2-(3-chlorophenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642021
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642286

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine (CID 111643590) is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine is C/N=C(\NCCCOCC1CCOCC1)NCCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine?
The InChIKey is OEHLHQZFAJGECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N3O3/c1-24-19(25-8-3-10-28-15-16-6-11-27-12-7-16)26-9-13-29-18-5-2-4-17(14-18)20(21,22)23/h2,4-5,14,16H,3,6-13,15H2,1H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine?
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine has a molecular weight of 417.47 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine is sourced from PubChem (CID 111643590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).