1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine

C21H32F3N5O — CID 109385187

IUPAC1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1cc(C(F)(F)F)ccc1N1CCN(C)CC1)N(C)CC1CCOC1
InChIInChI=1S/C21H32F3N5O/c1-25-20(28(3)14-16-6-11-30-15-16)26-13-17-12-18(21(22,23)24)4-5-19(17)29-9-7-27(2)8-10-29/h4-5,12,16H,6-11,13-15H2,1-3H3,(H,25,26)
InChIKeyCKFOFDXTFQFVDU-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.50
Rot. Bonds5

About 1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine

1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109385187) has the molecular formula C21H32F3N5O and a molecular weight of 427.52 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109385187
Molecular FormulaC21H32F3N5O
Molecular Weight427.52 g/mol
Exact Mass427.26
IUPAC Name1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1cc(C(F)(F)F)ccc1N1CCN(C)CC1)N(C)CC1CCOC1
InChIInChI=1S/C21H32F3N5O/c1-25-20(28(3)14-16-6-11-30-15-16)26-13-17-12-18(21(22,23)24)4-5-19(17)29-9-7-27(2)8-10-29/h4-5,12,16H,6-11,13-15H2,1-3H3,(H,25,26)
InChIKeyCKFOFDXTFQFVDU-UHFFFAOYSA-N
XLogP2.50
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.50
H-Bond Donors ≤ 51
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-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385140
3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383944
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 109385253
1,2-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109386515
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109381635
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 109383239
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111773649
1-[(4-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)urea
CID 154877925
3-[(2-hydroxy-5-methoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383777
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111772301
1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384614
3-[[2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383861

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine (CID 109385187) is 1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine is C/N=C(/NCc1cc(C(F)(F)F)ccc1N1CCN(C)CC1)N(C)CC1CCOC1.
What is the InChIKey of 1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is CKFOFDXTFQFVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N5O/c1-25-20(28(3)14-16-6-11-30-15-16)26-13-17-12-18(21(22,23)24)4-5-19(17)29-9-7-27(2)8-10-29/h4-5,12,16H,6-11,13-15H2,1-3H3,(H,25,26).
What are the key properties of 1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine?
1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 427.52 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109385187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).