1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C23H30F3IN4O — CID 110985329

IUPAC1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OCC(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H29F3N4O.HI/c1-27-22(28-15-19-8-5-9-21(14-19)31-17-23(24,25)26)29-20-10-12-30(13-11-20)16-18-6-3-2-4-7-18;/h2-9,14,20H,10-13,15-17H2,1H3,(H2,27,28,29);1H
InChIKeyHUGXQQFBVDCSSU-UHFFFAOYSA-N
MW562.42 g/mol
LogP4.58
Rot. Bonds7

About 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110985329) has the molecular formula C23H30F3IN4O and a molecular weight of 562.42 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID110985329
Molecular FormulaC23H30F3IN4O
Molecular Weight562.42 g/mol
Exact Mass562.14
IUPAC Name1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OCC(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H29F3N4O.HI/c1-27-22(28-15-19-8-5-9-21(14-19)31-17-23(24,25)26)29-20-10-12-30(13-11-20)16-18-6-3-2-4-7-18;/h2-9,14,20H,10-13,15-17H2,1H3,(H2,27,28,29);1H
InChIKeyHUGXQQFBVDCSSU-UHFFFAOYSA-N
XLogP4.58
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.42
LogP ≤ 54.58
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

2-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110985322
1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine
CID 110986550
1-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110985725
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110986461
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 110986595
1-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine
CID 110985726
1-(1-benzylpiperidin-4-yl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110985580
2-[3-[[[N-(1-benzylpiperidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111992838
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915521
1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111548902
1-cyclohexyl-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine
CID 110956920
1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 110986480

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 110985329) is 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(OCC(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is HUGXQQFBVDCSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O.HI/c1-27-22(28-15-19-8-5-9-21(14-19)31-17-23(24,25)26)29-20-10-12-30(13-11-20)16-18-6-3-2-4-7-18;/h2-9,14,20H,10-13,15-17H2,1H3,(H2,27,28,29);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 562.42 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110985329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).