1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C18H28F3IN4O — CID 111848366

IUPAC1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCC1CCN(C)CC1.I
InChIInChI=1S/C18H27F3N4O.HI/c1-3-22-17(23-12-14-8-10-25(2)11-9-14)24-13-15-6-4-5-7-16(15)26-18(19,20)21;/h4-7,14H,3,8-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyBVURXTJASUBSDB-UHFFFAOYSA-N
MW500.35 g/mol
LogP3.60
Rot. Bonds6

About 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111848366) has the molecular formula C18H28F3IN4O and a molecular weight of 500.35 g/mol. Its IUPAC name is 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111848366
Molecular FormulaC18H28F3IN4O
Molecular Weight500.35 g/mol
Exact Mass500.13
IUPAC Name1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCC1CCN(C)CC1.I
InChIInChI=1S/C18H27F3N4O.HI/c1-3-22-17(23-12-14-8-10-25(2)11-9-14)24-13-15-6-4-5-7-16(15)26-18(19,20)21;/h4-7,14H,3,8-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyBVURXTJASUBSDB-UHFFFAOYSA-N
XLogP3.60
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.35
LogP ≤ 53.60
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'}

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Related Compounds

1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848100
1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847716
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111690421
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848188
1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847756
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848189
1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556956
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111903072
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111866061
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111903073
1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847405
1-(cyclopropylmethyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111867474

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111848366) is 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC(F)(F)F)NCC1CCN(C)CC1.I.
What is the InChIKey of 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is BVURXTJASUBSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O.HI/c1-3-22-17(23-12-14-8-10-25(2)11-9-14)24-13-15-6-4-5-7-16(15)26-18(19,20)21;/h4-7,14H,3,8-13H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 500.35 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111848366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).