2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

C19H24F3N5OS — CID 111617153

IUPAC2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CN2CCOCC2)cc1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C19H24F3N5OS/c1-23-18(25-11-17-26-16(13-29-17)19(20,21)22)24-10-14-2-4-15(5-3-14)12-27-6-8-28-9-7-27/h2-5,13H,6-12H2,1H3,(H2,23,24,25)
InChIKeyRXGIEDBCPLLMCV-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.86
Rot. Bonds6

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

2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111617153) has the molecular formula C19H24F3N5OS and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111617153
Molecular FormulaC19H24F3N5OS
Molecular Weight427.50 g/mol
Exact Mass427.17
IUPAC Name2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CN2CCOCC2)cc1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C19H24F3N5OS/c1-23-18(25-11-17-26-16(13-29-17)19(20,21)22)24-10-14-2-4-15(5-3-14)12-27-6-8-28-9-7-27/h2-5,13H,6-12H2,1H3,(H2,23,24,25)
InChIKeyRXGIEDBCPLLMCV-UHFFFAOYSA-N
XLogP2.86
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-morpholin-4-ylphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689310
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617408
2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615510
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617870
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617893
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617469
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111232589
2-methyl-1-(2-morpholin-4-yl-2-phenylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617917
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617667
2-methyl-1-(2-methylpropyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111178482
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111616692
2-methyl-1-(oxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 119160469

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111617153) is 2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is C/N=C(/NCc1ccc(CN2CCOCC2)cc1)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is RXGIEDBCPLLMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5OS/c1-23-18(25-11-17-26-16(13-29-17)19(20,21)22)24-10-14-2-4-15(5-3-14)12-27-6-8-28-9-7-27/h2-5,13H,6-12H2,1H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 427.50 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111617153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).