1-[7-(dimethylamino)heptyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine

C19H30F4N4 — CID 111889979

IUPAC1-[7-(dimethylamino)heptyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCCCCCCN(C)C)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C19H30F4N4/c1-24-18(25-11-7-5-4-6-8-12-27(2)3)26-14-15-9-10-16(20)13-17(15)19(21,22)23/h9-10,13H,4-8,11-12,14H2,1-3H3,(H2,24,25,26)
InChIKeyHWOCLSPOBFFSGT-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.02
Rot. Bonds10

About 1-[7-(dimethylamino)heptyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine

1-[7-(dimethylamino)heptyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine (PubChem CID 111889979) has the molecular formula C19H30F4N4 and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-[7-(dimethylamino)heptyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[7-(dimethylamino)heptyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
PubChem CID111889979
Molecular FormulaC19H30F4N4
Molecular Weight390.47 g/mol
Exact Mass390.24
IUPAC Name1-[7-(dimethylamino)heptyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCCCCCCN(C)C)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C19H30F4N4/c1-24-18(25-11-7-5-4-6-8-12-27(2)3)26-14-15-9-10-16(20)13-17(15)19(21,22)23/h9-10,13H,4-8,11-12,14H2,1-3H3,(H2,24,25,26)
InChIKeyHWOCLSPOBFFSGT-UHFFFAOYSA-N
XLogP4.02
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.02
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-[3-(diethylamino)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889247
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889431
methyl 6-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111889221
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111890195
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650761
1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111223236
1-[3-(benzenesulfonyl)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889573
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400716
1-(2-ethoxyethyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889647
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-[7-(dimethylamino)heptyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111877444

Frequently Asked Questions

What is the IUPAC name of 1-[7-(dimethylamino)heptyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[7-(dimethylamino)heptyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine (CID 111889979) is 1-[7-(dimethylamino)heptyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[7-(dimethylamino)heptyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[7-(dimethylamino)heptyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine is C/N=C(\NCCCCCCCN(C)C)NCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-[7-(dimethylamino)heptyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is HWOCLSPOBFFSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F4N4/c1-24-18(25-11-7-5-4-6-8-12-27(2)3)26-14-15-9-10-16(20)13-17(15)19(21,22)23/h9-10,13H,4-8,11-12,14H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[7-(dimethylamino)heptyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine?
1-[7-(dimethylamino)heptyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 390.47 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(dimethylamino)heptyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111889979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).