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

C17H27F3N4 — CID 111938313

IUPAC1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCc1ccc(C)cc1C
InChIInChI=1S/C17H27F3N4/c1-13-6-7-15(14(2)10-13)11-23-16(21-3)22-8-5-9-24(4)12-17(18,19)20/h6-7,10H,5,8-9,11-12H2,1-4H3,(H2,21,22,23)
InChIKeyNWPDSFKVCUKOCD-UHFFFAOYSA-N
MW344.43 g/mol
LogP2.85
Rot. Bonds7

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

1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (PubChem CID 111938313) has the molecular formula C17H27F3N4 and a molecular weight of 344.43 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
PubChem CID111938313
Molecular FormulaC17H27F3N4
Molecular Weight344.43 g/mol
Exact Mass344.22
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCc1ccc(C)cc1C
InChIInChI=1S/C17H27F3N4/c1-13-6-7-15(14(2)10-13)11-23-16(21-3)22-8-5-9-24(4)12-17(18,19)20/h6-7,10H,5,8-9,11-12H2,1-4H3,(H2,21,22,23)
InChIKeyNWPDSFKVCUKOCD-UHFFFAOYSA-N
XLogP2.85
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.85
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-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111880049
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111217213
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111973918
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111877925
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259199
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110970093
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111866419
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine
CID 111128687
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111577393
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246643
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344413
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111938119

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (CID 111938313) is 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is C/N=C(\NCCCN(C)CC(F)(F)F)NCc1ccc(C)cc1C.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The InChIKey is NWPDSFKVCUKOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N4/c1-13-6-7-15(14(2)10-13)11-23-16(21-3)22-8-5-9-24(4)12-17(18,19)20/h6-7,10H,5,8-9,11-12H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine has a molecular weight of 344.43 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is sourced from PubChem (CID 111938313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).