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

C20H30F3N5O — CID 111772210

IUPAC2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1cc(C(F)(F)F)ccc1N1CCN(C)CC1)NCC1CCCO1
InChIInChI=1S/C20H30F3N5O/c1-24-19(26-14-17-4-3-11-29-17)25-13-15-12-16(20(21,22)23)5-6-18(15)28-9-7-27(2)8-10-28/h5-6,12,17H,3-4,7-11,13-14H2,1-2H3,(H2,24,25,26)
InChIKeyUQAQYEMZIVBAEN-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.30
Rot. Bonds5

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

2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111772210) has the molecular formula C20H30F3N5O and a molecular weight of 413.49 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111772210
Molecular FormulaC20H30F3N5O
Molecular Weight413.49 g/mol
Exact Mass413.24
IUPAC Name2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1cc(C(F)(F)F)ccc1N1CCN(C)CC1)NCC1CCCO1
InChIInChI=1S/C20H30F3N5O/c1-24-19(26-14-17-4-3-11-29-17)25-13-15-12-16(20(21,22)23)5-6-18(15)28-9-7-27(2)8-10-28/h5-6,12,17H,3-4,7-11,13-14H2,1-2H3,(H2,24,25,26)
InChIKeyUQAQYEMZIVBAEN-UHFFFAOYSA-N
XLogP2.30
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.30
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-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111774329
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111773649
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111772301
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136737
1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109385187
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136912
1-[(5-fluoro-2-morpholin-4-ylphenyl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 119141454
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111139027
2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
CID 111138889
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139625
2-methyl-1-(oxolan-2-ylmethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111138000
1-[(3-fluorophenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136641

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine (CID 111772210) is 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine is C/N=C(/NCc1cc(C(F)(F)F)ccc1N1CCN(C)CC1)NCC1CCCO1.
What is the InChIKey of 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is UQAQYEMZIVBAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5O/c1-24-19(26-14-17-4-3-11-29-17)25-13-15-12-16(20(21,22)23)5-6-18(15)28-9-7-27(2)8-10-28/h5-6,12,17H,3-4,7-11,13-14H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine?
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 413.49 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111772210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).