2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine

C18H24F3N3O — CID 111138889

IUPAC2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
SMILESC/N=C(\NCC1CCCO1)NCC1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H24F3N3O/c1-22-16(23-11-15-6-3-9-25-15)24-12-17(7-8-17)13-4-2-5-14(10-13)18(19,20)21/h2,4-5,10,15H,3,6-9,11-12H2,1H3,(H2,22,23,24)
InChIKeyHONUSDXSHPRVSN-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.08
Rot. Bonds5

About 2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine

2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine (PubChem CID 111138889) has the molecular formula C18H24F3N3O and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
PubChem CID111138889
Molecular FormulaC18H24F3N3O
Molecular Weight355.40 g/mol
Exact Mass355.19
IUPAC Name2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
SMILESC/N=C(\NCC1CCCO1)NCC1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H24F3N3O/c1-22-16(23-11-15-6-3-9-25-15)24-12-17(7-8-17)13-4-2-5-14(10-13)18(19,20)21/h2,4-5,10,15H,3,6-9,11-12H2,1H3,(H2,22,23,24)
InChIKeyHONUSDXSHPRVSN-UHFFFAOYSA-N
XLogP3.08
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(oxolan-2-ylmethyl)-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111136527
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111687386
1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138367
1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 110934549
2-methyl-1-propyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111225219
2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
CID 110982456
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111606815
2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111495066
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
CID 111644422
2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111495065
1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 110952419
1-(4-ethoxybutyl)-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
CID 111946315

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine (CID 111138889) is 2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine is C/N=C(\NCC1CCCO1)NCC1(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine?
The InChIKey is HONUSDXSHPRVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O/c1-22-16(23-11-15-6-3-9-25-15)24-12-17(7-8-17)13-4-2-5-14(10-13)18(19,20)21/h2,4-5,10,15H,3,6-9,11-12H2,1H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine?
2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine has a molecular weight of 355.40 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine is sourced from PubChem (CID 111138889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).