2-methyl-1-(oxan-2-ylmethyl)-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide

C16H29F3IN3O — CID 119140558

IUPAC2-methyl-1-(oxan-2-ylmethyl)-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCC(C(F)(F)F)CC1)NCC1CCCCO1.I
InChIInChI=1S/C16H28F3N3O.HI/c1-20-15(22-11-14-4-2-3-9-23-14)21-10-12-5-7-13(8-6-12)16(17,18)19;/h12-14H,2-11H2,1H3,(H2,20,21,22);1H
InChIKeyZAJBEZZDSPSWNJ-UHFFFAOYSA-N
MW463.33 g/mol
LogP3.71
Rot. Bonds4

About 2-methyl-1-(oxan-2-ylmethyl)-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide

2-methyl-1-(oxan-2-ylmethyl)-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide (PubChem CID 119140558) has the molecular formula C16H29F3IN3O and a molecular weight of 463.33 g/mol. Its IUPAC name is 2-methyl-1-(oxan-2-ylmethyl)-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(oxan-2-ylmethyl)-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
PubChem CID119140558
Molecular FormulaC16H29F3IN3O
Molecular Weight463.33 g/mol
Exact Mass463.13
IUPAC Name2-methyl-1-(oxan-2-ylmethyl)-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCC(C(F)(F)F)CC1)NCC1CCCCO1.I
InChIInChI=1S/C16H28F3N3O.HI/c1-20-15(22-11-14-4-2-3-9-23-14)21-10-12-5-7-13(8-6-12)16(17,18)19;/h12-14H,2-11H2,1H3,(H2,20,21,22);1H
InChIKeyZAJBEZZDSPSWNJ-UHFFFAOYSA-N
XLogP3.71
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(oxan-2-ylmethyl)-3-[[4-(trifluoromethyl)cyclohexyl]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-(cyclobutylmethyl)-2-methyl-3-(oxan-2-ylmethyl)guanidine
CID 119151375
1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 119140560
1-(cyclobutylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine
CID 119140565
1-(cyclopropylmethyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111867307
1-(cyclooctylmethyl)-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111869131
2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111137582
2-methyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 119140570
2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111138282
1-cyclobutyl-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119146298
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111610740
1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139852
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139625

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxan-2-ylmethyl)-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(oxan-2-ylmethyl)-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide (CID 119140558) is 2-methyl-1-(oxan-2-ylmethyl)-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(oxan-2-ylmethyl)-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(oxan-2-ylmethyl)-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide is C/N=C(/NCC1CCC(C(F)(F)F)CC1)NCC1CCCCO1.I.
What is the InChIKey of 2-methyl-1-(oxan-2-ylmethyl)-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The InChIKey is ZAJBEZZDSPSWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N3O.HI/c1-20-15(22-11-14-4-2-3-9-23-14)21-10-12-5-7-13(8-6-12)16(17,18)19;/h12-14H,2-11H2,1H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-(oxan-2-ylmethyl)-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide?
2-methyl-1-(oxan-2-ylmethyl)-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide has a molecular weight of 463.33 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxan-2-ylmethyl)-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 119140558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).