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

C15H27F3IN3O2 — CID 119140560

IUPAC1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCC(C(F)(F)F)CC1)NCC1COCCO1.I
InChIInChI=1S/C15H26F3N3O2.HI/c1-19-14(21-9-13-10-22-6-7-23-13)20-8-11-2-4-12(5-3-11)15(16,17)18;/h11-13H,2-10H2,1H3,(H2,19,20,21);1H
InChIKeyXRQDDZZLMSNCIO-UHFFFAOYSA-N
MW465.30 g/mol
LogP2.55
Rot. Bonds4

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

1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide (PubChem CID 119140560) has the molecular formula C15H27F3IN3O2 and a molecular weight of 465.30 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
PubChem CID119140560
Molecular FormulaC15H27F3IN3O2
Molecular Weight465.30 g/mol
Exact Mass465.11
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCC(C(F)(F)F)CC1)NCC1COCCO1.I
InChIInChI=1S/C15H26F3N3O2.HI/c1-19-14(21-9-13-10-22-6-7-23-13)20-8-11-2-4-12(5-3-11)15(16,17)18;/h11-13H,2-10H2,1H3,(H2,19,20,21);1H
InChIKeyXRQDDZZLMSNCIO-UHFFFAOYSA-N
XLogP2.55
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 52.55
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 1-(1,4-dioxan-2-ylmethyl)-2-methyl-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

2-methyl-1-(oxan-2-ylmethyl)-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 119140558
1-(cyclobutylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine
CID 119140565
2-methyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 119140570
1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 91643845
1-(cyclobutylmethyl)-2-methyl-3-(oxan-2-ylmethyl)guanidine
CID 119151375
1-(cyclooctylmethyl)-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111869131
1-(1,4-dioxan-2-ylmethyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 119151246
1-(cyclopropylmethyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111867307
1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 119131511
1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine
CID 119140285
1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119154457
1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119154458

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide (CID 119140560) is 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide is C/N=C(/NCC1CCC(C(F)(F)F)CC1)NCC1COCCO1.I.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The InChIKey is XRQDDZZLMSNCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3N3O2.HI/c1-19-14(21-9-13-10-22-6-7-23-13)20-8-11-2-4-12(5-3-11)15(16,17)18;/h11-13H,2-10H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide?
1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide has a molecular weight of 465.30 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 119140560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).