1,2-dimethyl-3-(oxolan-3-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C16H23F3IN3O — CID 86777647

IUPAC1,2-dimethyl-3-(oxolan-3-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCOC1)N(C)Cc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C16H22F3N3O.HI/c1-20-15(21-9-13-7-8-23-11-13)22(2)10-12-3-5-14(6-4-12)16(17,18)19;/h3-6,13H,7-11H2,1-2H3,(H,20,21);1H
InChIKeyYXOWBBIPXUSPAZ-UHFFFAOYSA-N
MW457.28 g/mol
LogP3.37
Rot. Bonds4

About 1,2-dimethyl-3-(oxolan-3-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1,2-dimethyl-3-(oxolan-3-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 86777647) has the molecular formula C16H23F3IN3O and a molecular weight of 457.28 g/mol. Its IUPAC name is 1,2-dimethyl-3-(oxolan-3-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-(oxolan-3-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID86777647
Molecular FormulaC16H23F3IN3O
Molecular Weight457.28 g/mol
Exact Mass457.08
IUPAC Name1,2-dimethyl-3-(oxolan-3-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCOC1)N(C)Cc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C16H22F3N3O.HI/c1-20-15(21-9-13-7-8-23-11-13)22(2)10-12-3-5-14(6-4-12)16(17,18)19;/h3-6,13H,7-11H2,1-2H3,(H,20,21);1H
InChIKeyYXOWBBIPXUSPAZ-UHFFFAOYSA-N
XLogP3.37
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 53.37
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine
CID 86777646
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine
CID 111306025
1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299845
3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299723
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 109383239
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300208
1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299549
3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299651
1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299561
1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292858
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 111296030
N-cyclohexyl-2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111300052

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(oxolan-3-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-(oxolan-3-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 86777647) is 1,2-dimethyl-3-(oxolan-3-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-(oxolan-3-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-(oxolan-3-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCC1CCOC1)N(C)Cc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 1,2-dimethyl-3-(oxolan-3-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is YXOWBBIPXUSPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O.HI/c1-20-15(21-9-13-7-8-23-11-13)22(2)10-12-3-5-14(6-4-12)16(17,18)19;/h3-6,13H,7-11H2,1-2H3,(H,20,21);1H.
What are the key properties of 1,2-dimethyl-3-(oxolan-3-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1,2-dimethyl-3-(oxolan-3-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 457.28 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(oxolan-3-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 86777647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).