1-ethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylpropyl)guanidine

C19H30F3N3O3S — CID 111694636

IUPAC1-ethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC(C)(C)C)cc1C(F)(F)F)NCCCS(C)(=O)=O
InChIInChI=1S/C19H30F3N3O3S/c1-6-23-17(24-10-7-11-29(5,26)27)25-13-14-8-9-15(28-18(2,3)4)12-16(14)19(20,21)22/h8-9,12H,6-7,10-11,13H2,1-5H3,(H2,23,24,25)
InChIKeyJZMKEYYAKUSHSF-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.37
Rot. Bonds8

About 1-ethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylpropyl)guanidine

1-ethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylpropyl)guanidine (PubChem CID 111694636) has the molecular formula C19H30F3N3O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 1-ethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylpropyl)guanidine
PubChem CID111694636
Molecular FormulaC19H30F3N3O3S
Molecular Weight437.53 g/mol
Exact Mass437.20
IUPAC Name1-ethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC(C)(C)C)cc1C(F)(F)F)NCCCS(C)(=O)=O
InChIInChI=1S/C19H30F3N3O3S/c1-6-23-17(24-10-7-11-29(5,26)27)25-13-14-8-9-15(28-18(2,3)4)12-16(14)19(20,21)22/h8-9,12H,6-7,10-11,13H2,1-5H3,(H2,23,24,25)
InChIKeyJZMKEYYAKUSHSF-UHFFFAOYSA-N
XLogP3.37
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.37
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

N-ethyl-2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111694670
2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111499641
2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111694755
1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111629438
1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111694800
1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111890110
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976752
1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981830
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111890268
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111999856
1-(2-tert-butylsulfonylethyl)-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111573368
1,1-diethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111821952

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylpropyl)guanidine (CID 111694636) is 1-ethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylpropyl)guanidine is CCN/C(=N\Cc1ccc(OC(C)(C)C)cc1C(F)(F)F)NCCCS(C)(=O)=O.
What is the InChIKey of 1-ethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylpropyl)guanidine?
The InChIKey is JZMKEYYAKUSHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N3O3S/c1-6-23-17(24-10-7-11-29(5,26)27)25-13-14-8-9-15(28-18(2,3)4)12-16(14)19(20,21)22/h8-9,12H,6-7,10-11,13H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylpropyl)guanidine?
1-ethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylpropyl)guanidine has a molecular weight of 437.53 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 111694636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).