1-(3-indol-1-ylpropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine

C20H24F3N7 — CID 111775308

IUPAC1-(3-indol-1-ylpropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C20H24F3N7/c1-24-18(25-9-4-13-30-14-8-15-5-2-3-6-16(15)30)27-11-12-28-19-26-10-7-17(29-19)20(21,22)23/h2-3,5-8,10,14H,4,9,11-13H2,1H3,(H2,24,25,27)(H,26,28,29)
InChIKeyLEPJTRBFTPZFJE-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.12
Rot. Bonds8

About 1-(3-indol-1-ylpropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine

1-(3-indol-1-ylpropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine (PubChem CID 111775308) has the molecular formula C20H24F3N7 and a molecular weight of 419.46 g/mol. Its IUPAC name is 1-(3-indol-1-ylpropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name1-(3-indol-1-ylpropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
PubChem CID111775308
Molecular FormulaC20H24F3N7
Molecular Weight419.46 g/mol
Exact Mass419.20
IUPAC Name1-(3-indol-1-ylpropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C20H24F3N7/c1-24-18(25-9-4-13-30-14-8-15-5-2-3-6-16(15)30)27-11-12-28-19-26-10-7-17(29-19)20(21,22)23/h2-3,5-8,10,14H,4,9,11-13H2,1H3,(H2,24,25,27)(H,26,28,29)
InChIKeyLEPJTRBFTPZFJE-UHFFFAOYSA-N
XLogP3.12
TPSA79.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(3-indol-1-ylpropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111775066
2-methyl-1-(2-phenylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111772178
1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111766146
2-methyl-1-propyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111773683
1-(3-ethoxypropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111773602
1-(3-indol-1-ylpropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111341693
2-methyl-1-(2-phenoxyethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111771517
1-[3-(dimethylamino)propyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341203
1-(3-indol-1-ylpropyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226439
1-(3-indol-1-ylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111341640
1-(3-indol-1-ylpropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111342033
tert-butyl N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111341670

Frequently Asked Questions

What is the IUPAC name of 1-(3-indol-1-ylpropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 1-(3-indol-1-ylpropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine (CID 111775308) is 1-(3-indol-1-ylpropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 1-(3-indol-1-ylpropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 1-(3-indol-1-ylpropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine is C/N=C(/NCCCn1ccc2ccccc21)NCCNc1nccc(C(F)(F)F)n1.
What is the InChIKey of 1-(3-indol-1-ylpropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The InChIKey is LEPJTRBFTPZFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N7/c1-24-18(25-9-4-13-30-14-8-15-5-2-3-6-16(15)30)27-11-12-28-19-26-10-7-17(29-19)20(21,22)23/h2-3,5-8,10,14H,4,9,11-13H2,1H3,(H2,24,25,27)(H,26,28,29).
What are the key properties of 1-(3-indol-1-ylpropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
1-(3-indol-1-ylpropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine has a molecular weight of 419.46 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-indol-1-ylpropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 111775308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).