1-(3-methylbutyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine

C18H27F3N4O — CID 111069706

IUPAC1-(3-methylbutyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCC(C)CCN/C(N)=N/Cc1ccc(N2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C18H27F3N4O/c1-13(2)5-6-23-17(22)24-12-14-3-4-15(11-16(14)18(19,20)21)25-7-9-26-10-8-25/h3-4,11,13H,5-10,12H2,1-2H3,(H3,22,23,24)
InChIKeyCFKVFVIVDUTUKL-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.99
Rot. Bonds6

About 1-(3-methylbutyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine

1-(3-methylbutyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111069706) has the molecular formula C18H27F3N4O and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111069706
Molecular FormulaC18H27F3N4O
Molecular Weight372.44 g/mol
Exact Mass372.21
IUPAC Name1-(3-methylbutyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCC(C)CCN/C(N)=N/Cc1ccc(N2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C18H27F3N4O/c1-13(2)5-6-23-17(22)24-12-14-3-4-15(11-16(14)18(19,20)21)25-7-9-26-10-8-25/h3-4,11,13H,5-10,12H2,1-2H3,(H3,22,23,24)
InChIKeyCFKVFVIVDUTUKL-UHFFFAOYSA-N
XLogP2.99
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111069713
1-[(2S)-butan-2-yl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 52512397
1-(3-ethoxypropyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111069733
2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111069745
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111069754
1-tert-butyl-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110966843
3-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111069748
4-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110920218
1-(3-morpholin-4-ylpropyl)-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111097719
2-methyl-1-(2-methylpropyl)-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111180323
1-cyclopropyl-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 110989189
1-(cyclopropylmethyl)-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111868353

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-methylbutyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine (CID 111069706) is 1-(3-methylbutyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-methylbutyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-methylbutyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine is CC(C)CCN/C(N)=N/Cc1ccc(N2CCOCC2)cc1C(F)(F)F.
What is the InChIKey of 1-(3-methylbutyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is CFKVFVIVDUTUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O/c1-13(2)5-6-23-17(22)24-12-14-3-4-15(11-16(14)18(19,20)21)25-7-9-26-10-8-25/h3-4,11,13H,5-10,12H2,1-2H3,(H3,22,23,24).
What are the key properties of 1-(3-methylbutyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine?
1-(3-methylbutyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 372.44 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111069706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).