2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C21H27F3N4O2 — CID 111421197

IUPAC2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(C(F)(F)F)cc1)NCC(c1ccc(C)o1)N1CCOCC1
InChIInChI=1S/C21H27F3N4O2/c1-15-3-8-19(30-15)18(28-9-11-29-12-10-28)14-27-20(25-2)26-13-16-4-6-17(7-5-16)21(22,23)24/h3-8,18H,9-14H2,1-2H3,(H2,25,26,27)
InChIKeyOVBYQJCNUONGJH-UHFFFAOYSA-N
MW424.47 g/mol
LogP3.35
Rot. Bonds6

About 2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111421197) has the molecular formula C21H27F3N4O2 and a molecular weight of 424.47 g/mol. Its IUPAC name is 2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111421197
Molecular FormulaC21H27F3N4O2
Molecular Weight424.47 g/mol
Exact Mass424.21
IUPAC Name2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(C(F)(F)F)cc1)NCC(c1ccc(C)o1)N1CCOCC1
InChIInChI=1S/C21H27F3N4O2/c1-15-3-8-19(30-15)18(28-9-11-29-12-10-28)14-27-20(25-2)26-13-16-4-6-17(7-5-16)21(22,23)24/h3-8,18H,9-14H2,1-2H3,(H2,25,26,27)
InChIKeyOVBYQJCNUONGJH-UHFFFAOYSA-N
XLogP3.35
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.35
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-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111181346
1-(2-ethylbutyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111890832
2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134062
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284361
2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935140
N-tert-butyl-2-[[N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385675
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111536031
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111396549
1,2-dimethyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 91641994
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111865235
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111381037
1-(cyclopropylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111867329

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111421197) is 2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(C(F)(F)F)cc1)NCC(c1ccc(C)o1)N1CCOCC1.
What is the InChIKey of 2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is OVBYQJCNUONGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O2/c1-15-3-8-19(30-15)18(28-9-11-29-12-10-28)14-27-20(25-2)26-13-16-4-6-17(7-5-16)21(22,23)24/h3-8,18H,9-14H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 424.47 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111421197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).