1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

C18H27F3N4 — CID 111295887

IUPAC1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN(CCN/C(=N\C)NCCc1ccc(C(F)(F)F)cc1)C1CC1
InChIInChI=1S/C18H27F3N4/c1-3-25(16-8-9-16)13-12-24-17(22-2)23-11-10-14-4-6-15(7-5-14)18(19,20)21/h4-7,16H,3,8-13H2,1-2H3,(H2,22,23,24)
InChIKeyWCELBCBAHWZNCI-UHFFFAOYSA-N
MW356.44 g/mol
LogP2.90
Rot. Bonds8

About 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 111295887) has the molecular formula C18H27F3N4 and a molecular weight of 356.44 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID111295887
Molecular FormulaC18H27F3N4
Molecular Weight356.44 g/mol
Exact Mass356.22
IUPAC Name1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN(CCN/C(=N\C)NCCc1ccc(C(F)(F)F)cc1)C1CC1
InChIInChI=1S/C18H27F3N4/c1-3-25(16-8-9-16)13-12-24-17(22-2)23-11-10-14-4-6-15(7-5-14)18(19,20)21/h4-7,16H,3,8-13H2,1-2H3,(H2,22,23,24)
InChIKeyWCELBCBAHWZNCI-UHFFFAOYSA-N
XLogP2.90
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134879
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111395753
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111590121
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295841
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111172033
3-[2-[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634422
1-[2-(4-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111196783
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111869610
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295635
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295918
2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111837708
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978705

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 111295887) is 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is CCN(CCN/C(=N\C)NCCc1ccc(C(F)(F)F)cc1)C1CC1.
What is the InChIKey of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is WCELBCBAHWZNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4/c1-3-25(16-8-9-16)13-12-24-17(22-2)23-11-10-14-4-6-15(7-5-14)18(19,20)21/h4-7,16H,3,8-13H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 356.44 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111295887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).