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

C21H33F3N4O2 — CID 109464634

IUPAC1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
SMILESCCC(CN/C(=N/C)NCC1(N(C)C)CCOCC1)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H33F3N4O2/c1-5-17(30-18-8-6-7-16(13-18)21(22,23)24)14-26-19(25-2)27-15-20(28(3)4)9-11-29-12-10-20/h6-8,13,17H,5,9-12,14-15H2,1-4H3,(H2,25,26,27)
InChIKeyGTXKXDMPSZKTIO-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.14
Rot. Bonds8

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

1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine (PubChem CID 109464634) has the molecular formula C21H33F3N4O2 and a molecular weight of 430.52 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
PubChem CID109464634
Molecular FormulaC21H33F3N4O2
Molecular Weight430.52 g/mol
Exact Mass430.26
IUPAC Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
SMILESCCC(CN/C(=N/C)NCC1(N(C)C)CCOCC1)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H33F3N4O2/c1-5-17(30-18-8-6-7-16(13-18)21(22,23)24)14-26-19(25-2)27-15-20(28(3)4)9-11-29-12-10-20/h6-8,13,17H,5,9-12,14-15H2,1-4H3,(H2,25,26,27)
InChIKeyGTXKXDMPSZKTIO-UHFFFAOYSA-N
XLogP3.14
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
CID 109464606
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
CID 109464667
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
CID 109464648
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
CID 109464655
N-methyl-2-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 62456852
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 109475826
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
CID 109464509
2-methyl-1-propyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111225219
1-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine
CID 109476099
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475845
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
CID 109464525
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
CID 109464652

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine?
The IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine (CID 109464634) is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine?
The canonical SMILES for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine is CCC(CN/C(=N/C)NCC1(N(C)C)CCOCC1)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine?
The InChIKey is GTXKXDMPSZKTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4O2/c1-5-17(30-18-8-6-7-16(13-18)21(22,23)24)14-26-19(25-2)27-15-20(28(3)4)9-11-29-12-10-20/h6-8,13,17H,5,9-12,14-15H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine?
1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine has a molecular weight of 430.52 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine is sourced from PubChem (CID 109464634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).