1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

C17H27F3N4O2 — CID 111880049

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCc1ccc(OC)cc1OC
InChIInChI=1S/C17H27F3N4O2/c1-21-16(22-8-5-9-24(2)12-17(18,19)20)23-11-13-6-7-14(25-3)10-15(13)26-4/h6-7,10H,5,8-9,11-12H2,1-4H3,(H2,21,22,23)
InChIKeyLRGDYUIVYBNXSV-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.25
Rot. Bonds9

About 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (PubChem CID 111880049) has the molecular formula C17H27F3N4O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
PubChem CID111880049
Molecular FormulaC17H27F3N4O2
Molecular Weight376.42 g/mol
Exact Mass376.21
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCc1ccc(OC)cc1OC
InChIInChI=1S/C17H27F3N4O2/c1-21-16(22-8-5-9-24(2)12-17(18,19)20)23-11-13-6-7-14(25-3)10-15(13)26-4/h6-7,10H,5,8-9,11-12H2,1-4H3,(H2,21,22,23)
InChIKeyLRGDYUIVYBNXSV-UHFFFAOYSA-N
XLogP2.25
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
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-methoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111217213
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650763
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111938313
1-[3-(dimethylamino)propyl]-3-[(4-methoxy-2-methylphenyl)methyl]-2-methylguanidine
CID 75496476
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111214471
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111866419
1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111880072
1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine
CID 111419743
1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405711
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111879009
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111577393
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111564514

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (CID 111880049) is 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is C/N=C(\NCCCN(C)CC(F)(F)F)NCc1ccc(OC)cc1OC.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The InChIKey is LRGDYUIVYBNXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N4O2/c1-21-16(22-8-5-9-24(2)12-17(18,19)20)23-11-13-6-7-14(25-3)10-15(13)26-4/h6-7,10H,5,8-9,11-12H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine has a molecular weight of 376.42 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is sourced from PubChem (CID 111880049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).