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

C20H28F3N5O — CID 109464648

IUPAC2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
SMILESCCC(CN/C(=N/C)NCCCc1cnn(C)c1)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H28F3N5O/c1-4-17(29-18-9-5-8-16(11-18)20(21,22)23)13-26-19(24-2)25-10-6-7-15-12-27-28(3)14-15/h5,8-9,11-12,14,17H,4,6-7,10,13H2,1-3H3,(H2,24,25,26)
InChIKeyICQBUMYLRCKWGK-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.39
Rot. Bonds9

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

2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine (PubChem CID 109464648) has the molecular formula C20H28F3N5O and a molecular weight of 411.47 g/mol. Its IUPAC name is 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
PubChem CID109464648
Molecular FormulaC20H28F3N5O
Molecular Weight411.47 g/mol
Exact Mass411.22
IUPAC Name2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
SMILESCCC(CN/C(=N/C)NCCCc1cnn(C)c1)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H28F3N5O/c1-4-17(29-18-9-5-8-16(11-18)20(21,22)23)13-26-19(24-2)25-10-6-7-15-12-27-28(3)14-15/h5,8-9,11-12,14,17H,4,6-7,10,13H2,1-3H3,(H2,24,25,26)
InChIKeyICQBUMYLRCKWGK-UHFFFAOYSA-N
XLogP3.39
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.39
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-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
CID 109464606
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
CID 109464525
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
CID 109464655
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
CID 109464509
1-(2-ethylbutyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111891059
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268500
1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
CID 109464634
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111680488
1-(2-ethylhexyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111127890
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
N-methyl-2-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 62456852

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine (CID 109464648) is 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine is CCC(CN/C(=N/C)NCCCc1cnn(C)c1)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine?
The InChIKey is ICQBUMYLRCKWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N5O/c1-4-17(29-18-9-5-8-16(11-18)20(21,22)23)13-26-19(24-2)25-10-6-7-15-12-27-28(3)14-15/h5,8-9,11-12,14,17H,4,6-7,10,13H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine?
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine has a molecular weight of 411.47 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine is sourced from PubChem (CID 109464648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).