1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide

C19H31F3IN5 — CID 111773665

IUPAC1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N/Cc1cc(C(F)(F)F)ccc1N1CCN(C)CC1)NCC.I
InChIInChI=1S/C19H30F3N5.HI/c1-4-8-24-18(23-5-2)25-14-15-13-16(19(20,21)22)6-7-17(15)27-11-9-26(3)10-12-27;/h6-7,13H,4-5,8-12,14H2,1-3H3,(H2,23,24,25);1H
InChIKeyQFWUGFVARLFCEZ-UHFFFAOYSA-N
MW513.39 g/mol
LogP3.54
Rot. Bonds6

About 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide

1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide (PubChem CID 111773665) has the molecular formula C19H31F3IN5 and a molecular weight of 513.39 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide
PubChem CID111773665
Molecular FormulaC19H31F3IN5
Molecular Weight513.39 g/mol
Exact Mass513.16
IUPAC Name1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N/Cc1cc(C(F)(F)F)ccc1N1CCN(C)CC1)NCC.I
InChIInChI=1S/C19H30F3N5.HI/c1-4-8-24-18(23-5-2)25-14-15-13-16(19(20,21)22)6-7-17(15)27-11-9-26(3)10-12-27;/h6-7,13H,4-5,8-12,14H2,1-3H3,(H2,23,24,25);1H
InChIKeyQFWUGFVARLFCEZ-UHFFFAOYSA-N
XLogP3.54
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.39
LogP ≤ 53.54
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-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111773649
1-butyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 111819260
1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 111819238
1-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111819239
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420294
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267880
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421136
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylguanidine
CID 111226222
1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111225683
1-ethyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268262
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268534
1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295468

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide (CID 111773665) is 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide is CCCN/C(=N/Cc1cc(C(F)(F)F)ccc1N1CCN(C)CC1)NCC.I.
What is the InChIKey of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide?
The InChIKey is QFWUGFVARLFCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N5.HI/c1-4-8-24-18(23-5-2)25-14-15-13-16(19(20,21)22)6-7-17(15)27-11-9-26(3)10-12-27;/h6-7,13H,4-5,8-12,14H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide?
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide has a molecular weight of 513.39 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111773665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).