1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine

C18H24F3N3O — CID 110934549

IUPAC1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
SMILESC/N=C(/NCC1(c2cccc(C(F)(F)F)c2)CCOCC1)NC1CC1
InChIInChI=1S/C18H24F3N3O/c1-22-16(24-15-5-6-15)23-12-17(7-9-25-10-8-17)13-3-2-4-14(11-13)18(19,20)21/h2-4,11,15H,5-10,12H2,1H3,(H2,22,23,24)
InChIKeyZBMACUTYKCTQQW-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.08
Rot. Bonds4

About 1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine

1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine (PubChem CID 110934549) has the molecular formula C18H24F3N3O and a molecular weight of 355.40 g/mol. Its IUPAC name is 1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
PubChem CID110934549
Molecular FormulaC18H24F3N3O
Molecular Weight355.40 g/mol
Exact Mass355.19
IUPAC Name1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
SMILESC/N=C(/NCC1(c2cccc(C(F)(F)F)c2)CCOCC1)NC1CC1
InChIInChI=1S/C18H24F3N3O/c1-22-16(24-15-5-6-15)23-12-17(7-9-25-10-8-17)13-3-2-4-14(11-13)18(19,20)21/h2-4,11,15H,5-10,12H2,1H3,(H2,22,23,24)
InChIKeyZBMACUTYKCTQQW-UHFFFAOYSA-N
XLogP3.08
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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-propyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111225219
1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 110952419
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111606815
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111892695
N-tert-butyl-2-[[N'-methyl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385087
1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 110992196
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267316
1-cyclopropyl-3-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-methylguanidine
CID 122082045
2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
CID 111138889
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
CID 111495066
1-[(1S)-1-cyclopropylethyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]urea
CID 94656629

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine (CID 110934549) is 1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine is C/N=C(/NCC1(c2cccc(C(F)(F)F)c2)CCOCC1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine?
The InChIKey is ZBMACUTYKCTQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O/c1-22-16(24-15-5-6-15)23-12-17(7-9-25-10-8-17)13-3-2-4-14(11-13)18(19,20)21/h2-4,11,15H,5-10,12H2,1H3,(H2,22,23,24).
What are the key properties of 1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine?
1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine has a molecular weight of 355.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 110934549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).