1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine

C21H31F3N6O — CID 109464606

IUPAC1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
SMILESCCC(CN/C(=N/C)NCC(c1cnn(C)c1)N(C)C)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H31F3N6O/c1-6-17(31-18-9-7-8-16(10-18)21(22,23)24)12-26-20(25-2)27-13-19(29(3)4)15-11-28-30(5)14-15/h7-11,14,17,19H,6,12-13H2,1-5H3,(H2,25,26,27)
InChIKeyRSQLJLSZNWKJPL-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.06
Rot. Bonds9

About 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine

1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine (PubChem CID 109464606) has the molecular formula C21H31F3N6O and a molecular weight of 440.51 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
PubChem CID109464606
Molecular FormulaC21H31F3N6O
Molecular Weight440.51 g/mol
Exact Mass440.25
IUPAC Name1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
SMILESCCC(CN/C(=N/C)NCC(c1cnn(C)c1)N(C)C)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H31F3N6O/c1-6-17(31-18-9-7-8-16(10-18)21(22,23)24)12-26-20(25-2)27-13-19(29(3)4)15-11-28-30(5)14-15/h7-11,14,17,19H,6,12-13H2,1-5H3,(H2,25,26,27)
InChIKeyRSQLJLSZNWKJPL-UHFFFAOYSA-N
XLogP3.06
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
CID 109464648
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
CID 109464525
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111798521
1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
CID 109464634
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
CID 109464509
1-benzyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790134
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
CID 109464655
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
CID 109464667
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
CID 109464652
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111794999
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790752
N-methyl-2-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 62456852

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine (CID 109464606) is 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine is CCC(CN/C(=N/C)NCC(c1cnn(C)c1)N(C)C)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine?
The InChIKey is RSQLJLSZNWKJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N6O/c1-6-17(31-18-9-7-8-16(10-18)21(22,23)24)12-26-20(25-2)27-13-19(29(3)4)15-11-28-30(5)14-15/h7-11,14,17,19H,6,12-13H2,1-5H3,(H2,25,26,27).
What are the key properties of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine?
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine has a molecular weight of 440.51 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine is sourced from PubChem (CID 109464606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).