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

C19H28F3N3O — CID 111946315

IUPAC1-(4-ethoxybutyl)-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
SMILESCCOCCCCN/C(=N\C)NCC1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H28F3N3O/c1-3-26-12-5-4-11-24-17(23-2)25-14-18(9-10-18)15-7-6-8-16(13-15)19(20,21)22/h6-8,13H,3-5,9-12,14H2,1-2H3,(H2,23,24,25)
InChIKeyUQRMXOLDILMIOB-UHFFFAOYSA-N
MW371.45 g/mol
LogP3.72
Rot. Bonds9

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

1-(4-ethoxybutyl)-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine (PubChem CID 111946315) has the molecular formula C19H28F3N3O and a molecular weight of 371.45 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
PubChem CID111946315
Molecular FormulaC19H28F3N3O
Molecular Weight371.45 g/mol
Exact Mass371.22
IUPAC Name1-(4-ethoxybutyl)-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
SMILESCCOCCCCN/C(=N\C)NCC1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H28F3N3O/c1-3-26-12-5-4-11-24-17(23-2)25-14-18(9-10-18)15-7-6-8-16(13-15)19(20,21)22/h6-8,13H,3-5,9-12,14H2,1-2H3,(H2,23,24,25)
InChIKeyUQRMXOLDILMIOB-UHFFFAOYSA-N
XLogP3.72
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
CID 111644422
2-methyl-1-propyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111225219
2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
CID 110982456
1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111224999
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111640274
N,N-dimethyl-3-[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]propanamide
CID 111687338
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855857
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111650098
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945221
2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
CID 111138889
1-(4-ethoxybutyl)-2-methyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111945344
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111640177

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine?
The IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine (CID 111946315) is 1-(4-ethoxybutyl)-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine is CCOCCCCN/C(=N\C)NCC1(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(4-ethoxybutyl)-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine?
The InChIKey is UQRMXOLDILMIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N3O/c1-3-26-12-5-4-11-24-17(23-2)25-14-18(9-10-18)15-7-6-8-16(13-15)19(20,21)22/h6-8,13H,3-5,9-12,14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(4-ethoxybutyl)-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine?
1-(4-ethoxybutyl)-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine has a molecular weight of 371.45 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine is sourced from PubChem (CID 111946315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).