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

C18H29F3IN5 — CID 111773649

IUPAC2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCc1cc(C(F)(F)F)ccc1N1CCN(C)CC1.I
InChIInChI=1S/C18H28F3N5.HI/c1-4-7-23-17(22-2)24-13-14-12-15(18(19,20)21)5-6-16(14)26-10-8-25(3)9-11-26;/h5-6,12H,4,7-11,13H2,1-3H3,(H2,22,23,24);1H
InChIKeyRSKGZSILTBCUIS-UHFFFAOYSA-N
MW499.36 g/mol
LogP3.15
Rot. Bonds5

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

2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide (PubChem CID 111773649) has the molecular formula C18H29F3IN5 and a molecular weight of 499.36 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide
PubChem CID111773649
Molecular FormulaC18H29F3IN5
Molecular Weight499.36 g/mol
Exact Mass499.14
IUPAC Name2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCc1cc(C(F)(F)F)ccc1N1CCN(C)CC1.I
InChIInChI=1S/C18H28F3N5.HI/c1-4-7-23-17(22-2)24-13-14-12-15(18(19,20)21)5-6-16(14)26-10-8-25(3)9-11-26;/h5-6,12H,4,7-11,13H2,1-3H3,(H2,22,23,24);1H
InChIKeyRSKGZSILTBCUIS-UHFFFAOYSA-N
XLogP3.15
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 53.15
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-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111773665
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111774329
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111772210
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111772301
1-butyl-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 111819260
1-ethyl-N-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxamide
CID 167974059
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268416
1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109385187
1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 70812559
1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 111819238
N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 698325
2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420161

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide (CID 111773649) is 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide is CCCN/C(=N\C)NCc1cc(C(F)(F)F)ccc1N1CCN(C)CC1.I.
What is the InChIKey of 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide?
The InChIKey is RSKGZSILTBCUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5.HI/c1-4-7-23-17(22-2)24-13-14-12-15(18(19,20)21)5-6-16(14)26-10-8-25(3)9-11-26;/h5-6,12H,4,7-11,13H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide?
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide has a molecular weight of 499.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111773649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).