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

C17H20ClF3N6 — CID 111775654

IUPAC1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
SMILESC/N=C(/NCCNc1nccc(C(F)(F)F)n1)NCCc1cccc(Cl)c1
InChIInChI=1S/C17H20ClF3N6/c1-22-15(23-7-5-12-3-2-4-13(18)11-12)25-9-10-26-16-24-8-6-14(27-16)17(19,20)21/h2-4,6,8,11H,5,7,9-10H2,1H3,(H2,22,23,25)(H,24,26,27)
InChIKeyWJLUXBPMNYSECY-UHFFFAOYSA-N
MW400.84 g/mol
LogP2.97
Rot. Bonds7

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

1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine (PubChem CID 111775654) has the molecular formula C17H20ClF3N6 and a molecular weight of 400.84 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
PubChem CID111775654
Molecular FormulaC17H20ClF3N6
Molecular Weight400.84 g/mol
Exact Mass400.14
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
SMILESC/N=C(/NCCNc1nccc(C(F)(F)F)n1)NCCc1cccc(Cl)c1
InChIInChI=1S/C17H20ClF3N6/c1-22-15(23-7-5-12-3-2-4-13(18)11-12)25-9-10-26-16-24-8-6-14(27-16)17(19,20)21/h2-4,6,8,11H,5,7,9-10H2,1H3,(H2,22,23,25)(H,24,26,27)
InChIKeyWJLUXBPMNYSECY-UHFFFAOYSA-N
XLogP2.97
TPSA74.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111776443
2-methyl-1-(2-phenylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111772178
2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111774452
2-methyl-1-propyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111773683
2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111775491
1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111773789
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 109463695
2-methyl-1-(2-phenoxyethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111771517
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688953
1-(3-ethoxypropyl)-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111773602
N-tert-butyl-2-[[N'-methyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111776179
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778760

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine (CID 111775654) is 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine is C/N=C(/NCCNc1nccc(C(F)(F)F)n1)NCCc1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The InChIKey is WJLUXBPMNYSECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N6/c1-22-15(23-7-5-12-3-2-4-13(18)11-12)25-9-10-26-16-24-8-6-14(27-16)17(19,20)21/h2-4,6,8,11H,5,7,9-10H2,1H3,(H2,22,23,25)(H,24,26,27).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine has a molecular weight of 400.84 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 111775654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).