1-[3-(diethylamino)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine

C17H26F4N4 — CID 111889247

IUPAC1-[3-(diethylamino)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
SMILESCCN(CC)CCCN/C(=N\C)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C17H26F4N4/c1-4-25(5-2)10-6-9-23-16(22-3)24-12-13-7-8-14(18)11-15(13)17(19,20)21/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,22,23,24)
InChIKeyNVUGWYIZPYJKKX-UHFFFAOYSA-N
MW362.42 g/mol
LogP3.24
Rot. Bonds8

About 1-[3-(diethylamino)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine

1-[3-(diethylamino)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine (PubChem CID 111889247) has the molecular formula C17H26F4N4 and a molecular weight of 362.42 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
PubChem CID111889247
Molecular FormulaC17H26F4N4
Molecular Weight362.42 g/mol
Exact Mass362.21
IUPAC Name1-[3-(diethylamino)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
SMILESCCN(CC)CCCN/C(=N\C)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C17H26F4N4/c1-4-25(5-2)10-6-9-23-16(22-3)24-12-13-7-8-14(18)11-15(13)17(19,20)21/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,22,23,24)
InChIKeyNVUGWYIZPYJKKX-UHFFFAOYSA-N
XLogP3.24
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.24
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

1-[7-(dimethylamino)heptyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889979
1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111223236
1-(2-ethoxyethyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889647
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400716
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111890195
methyl 6-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111889221
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650761
1-[3-(benzenesulfonyl)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889573
1-[3-(benzenesulfonyl)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111889572
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111889931
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889431
N-[3-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111889546

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine (CID 111889247) is 1-[3-(diethylamino)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine is CCN(CC)CCCN/C(=N\C)NCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is NVUGWYIZPYJKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F4N4/c1-4-25(5-2)10-6-9-23-16(22-3)24-12-13-7-8-14(18)11-15(13)17(19,20)21/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[3-(diethylamino)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine?
1-[3-(diethylamino)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 362.42 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111889247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).