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

C20H30F3IN4O2 — CID 111847868

IUPAC1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCCC(=O)N1CCCCC1C.I
InChIInChI=1S/C20H29F3N4O2.HI/c1-3-24-19(25-12-11-18(28)27-13-7-6-8-15(27)2)26-14-16-9-4-5-10-17(16)29-20(21,22)23;/h4-5,9-10,15H,3,6-8,11-14H2,1-2H3,(H2,24,25,26);1H
InChIKeyPMIGOPMWEWFXDX-UHFFFAOYSA-N
MW542.38 g/mol
LogP4.05
Rot. Bonds7

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

1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111847868) has the molecular formula C20H30F3IN4O2 and a molecular weight of 542.38 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111847868
Molecular FormulaC20H30F3IN4O2
Molecular Weight542.38 g/mol
Exact Mass542.14
IUPAC Name1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCCC(=O)N1CCCCC1C.I
InChIInChI=1S/C20H29F3N4O2.HI/c1-3-24-19(25-12-11-18(28)27-13-7-6-8-15(27)2)26-14-16-9-4-5-10-17(16)29-20(21,22)23;/h4-5,9-10,15H,3,6-8,11-14H2,1-2H3,(H2,24,25,26);1H
InChIKeyPMIGOPMWEWFXDX-UHFFFAOYSA-N
XLogP4.05
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.38
LogP ≤ 54.05
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-2-[(2-methoxyphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111216024
2-benzyl-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 110953802
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851017
3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111848218
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848100
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111322450
1-[3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111847555
N-butan-2-yl-3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111848081
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111183112
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848188
1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848366
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848189

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111847868) is 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC(F)(F)F)NCCC(=O)N1CCCCC1C.I.
What is the InChIKey of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is PMIGOPMWEWFXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O2.HI/c1-3-24-19(25-12-11-18(28)27-13-7-6-8-15(27)2)26-14-16-9-4-5-10-17(16)29-20(21,22)23;/h4-5,9-10,15H,3,6-8,11-14H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 542.38 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111847868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).