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

C18H29F3N4O2 — CID 111214471

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H29F3N4O2/c1-22-17(23-9-5-11-25(2)13-18(19,20)21)24-10-8-14-6-7-15(26-3)16(12-14)27-4/h6-7,12H,5,8-11,13H2,1-4H3,(H2,22,23,24)
InChIKeyVWTJJHAHMBTJEC-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.30
Rot. Bonds10

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (PubChem CID 111214471) has the molecular formula C18H29F3N4O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
PubChem CID111214471
Molecular FormulaC18H29F3N4O2
Molecular Weight390.45 g/mol
Exact Mass390.22
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H29F3N4O2/c1-22-17(23-9-5-11-25(2)13-18(19,20)21)24-10-8-14-6-7-15(26-3)16(12-14)27-4/h6-7,12H,5,8-11,13H2,1-4H3,(H2,22,23,24)
InChIKeyVWTJJHAHMBTJEC-UHFFFAOYSA-N
XLogP2.30
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.30
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-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111213284
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111214321
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111228743
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111217213
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111880049
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111213132
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111214726
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]-2-methylguanidine;hydroiodide
CID 111215164
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588826
1-[2-[benzyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214849
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111214824
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111682635

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (CID 111214471) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is C/N=C(\NCCCN(C)CC(F)(F)F)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The InChIKey is VWTJJHAHMBTJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N4O2/c1-22-17(23-9-5-11-25(2)13-18(19,20)21)24-10-8-14-6-7-15(26-3)16(12-14)27-4/h6-7,12H,5,8-11,13H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine has a molecular weight of 390.45 g/mol, XLogP of 2.30, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is sourced from PubChem (CID 111214471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).