1-(3-indol-1-ylpropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

C19H28F3N5 — CID 111341693

IUPAC1-(3-indol-1-ylpropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCCCn1ccc2ccccc21
InChIInChI=1S/C19H28F3N5/c1-23-18(24-10-5-12-26(2)15-19(20,21)22)25-11-6-13-27-14-9-16-7-3-4-8-17(16)27/h3-4,7-9,14H,5-6,10-13,15H2,1-2H3,(H2,23,24,25)
InChIKeyDRQSYYXMBORXJS-UHFFFAOYSA-N
MW383.46 g/mol
LogP3.08
Rot. Bonds9

About 1-(3-indol-1-ylpropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

1-(3-indol-1-ylpropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (PubChem CID 111341693) has the molecular formula C19H28F3N5 and a molecular weight of 383.46 g/mol. Its IUPAC name is 1-(3-indol-1-ylpropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.

Molecular Properties

Compound Name1-(3-indol-1-ylpropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
PubChem CID111341693
Molecular FormulaC19H28F3N5
Molecular Weight383.46 g/mol
Exact Mass383.23
IUPAC Name1-(3-indol-1-ylpropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCCCn1ccc2ccccc21
InChIInChI=1S/C19H28F3N5/c1-23-18(24-10-5-12-26(2)15-19(20,21)22)25-11-6-13-27-14-9-16-7-3-4-8-17(16)27/h3-4,7-9,14H,5-6,10-13,15H2,1-2H3,(H2,23,24,25)
InChIKeyDRQSYYXMBORXJS-UHFFFAOYSA-N
XLogP3.08
TPSA44.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[3-(dimethylamino)propyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341203
1-[2-(dimethylamino)-2-methylpropyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341237
1-(3-indol-1-ylpropyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226439
1-[4-(diethylamino)butyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341527
1-[2-(tert-butylamino)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111766146
1-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941078
1-(3-indol-1-ylpropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111342033
1-(3-indol-1-ylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111341640
1-benzyl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110953617
1-(3-indol-1-ylpropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111775308
1-(3-indol-1-ylpropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111341528
methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate
CID 111341359

Frequently Asked Questions

What is the IUPAC name of 1-(3-indol-1-ylpropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The IUPAC name of 1-(3-indol-1-ylpropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (CID 111341693) is 1-(3-indol-1-ylpropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.
What is the SMILES notation for 1-(3-indol-1-ylpropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The canonical SMILES for 1-(3-indol-1-ylpropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is C/N=C(\NCCCN(C)CC(F)(F)F)NCCCn1ccc2ccccc21.
What is the InChIKey of 1-(3-indol-1-ylpropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The InChIKey is DRQSYYXMBORXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N5/c1-23-18(24-10-5-12-26(2)15-19(20,21)22)25-11-6-13-27-14-9-16-7-3-4-8-17(16)27/h3-4,7-9,14H,5-6,10-13,15H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(3-indol-1-ylpropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
1-(3-indol-1-ylpropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine has a molecular weight of 383.46 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-indol-1-ylpropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is sourced from PubChem (CID 111341693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).