1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

C18H27F3N4O2 — CID 111039001

IUPAC1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCCCN1CCOCC1
InChIInChI=1S/C18H27F3N4O2/c19-18(20,21)14-27-13-16-4-2-15(3-5-16)12-24-17(22)23-6-1-7-25-8-10-26-11-9-25/h2-5H,1,6-14H2,(H3,22,23,24)
InChIKeyQMUUYLGVLWAQIS-UHFFFAOYSA-N
MW388.43 g/mol
LogP1.89
Rot. Bonds9

About 1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (PubChem CID 111039001) has the molecular formula C18H27F3N4O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
PubChem CID111039001
Molecular FormulaC18H27F3N4O2
Molecular Weight388.43 g/mol
Exact Mass388.21
IUPAC Name1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCCCN1CCOCC1
InChIInChI=1S/C18H27F3N4O2/c19-18(20,21)14-27-13-16-4-2-15(3-5-16)12-24-17(22)23-6-1-7-25-8-10-26-11-9-25/h2-5H,1,6-14H2,(H3,22,23,24)
InChIKeyQMUUYLGVLWAQIS-UHFFFAOYSA-N
XLogP1.89
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111040863
2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111033514
1-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111050198
1-(3-ethoxypropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111038999
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857478
2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111037730
1-(3-pyrrolidin-1-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride
CID 22500411
2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111068313
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111095727
2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 91642297
1-(3-morpholin-4-ylpropyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018535
4-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070801

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (CID 111039001) is 1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is N/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCCCN1CCOCC1.
What is the InChIKey of 1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is QMUUYLGVLWAQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2/c19-18(20,21)14-27-13-16-4-2-15(3-5-16)12-24-17(22)23-6-1-7-25-8-10-26-11-9-25/h2-5H,1,6-14H2,(H3,22,23,24).
What are the key properties of 1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 388.43 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111039001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).