1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C21H27F3N4 — CID 111420287

IUPAC1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCc1ccccc1CN(C)C
InChIInChI=1S/C21H27F3N4/c1-4-25-20(26-13-16-9-11-19(12-10-16)21(22,23)24)27-14-17-7-5-6-8-18(17)15-28(2)3/h5-12H,4,13-15H2,1-3H3,(H2,25,26,27)
InChIKeyPJQDDHSGMGQXEW-UHFFFAOYSA-N
MW392.47 g/mol
LogP4.02
Rot. Bonds7

About 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine

1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111420287) has the molecular formula C21H27F3N4 and a molecular weight of 392.47 g/mol. Its IUPAC name is 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111420287
Molecular FormulaC21H27F3N4
Molecular Weight392.47 g/mol
Exact Mass392.22
IUPAC Name1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCc1ccccc1CN(C)C
InChIInChI=1S/C21H27F3N4/c1-4-25-20(26-13-16-9-11-19(12-10-16)21(22,23)24)27-14-17-7-5-6-8-18(17)15-28(2)3/h5-12H,4,13-15H2,1-3H3,(H2,25,26,27)
InChIKeyPJQDDHSGMGQXEW-UHFFFAOYSA-N
XLogP4.02
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.02
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

1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420779
1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421308
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295635
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216534
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617438
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111232284
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111013610
2-benzyl-1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 110955032
1-(2-cyclopropylethyl)-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111604703
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111420027
N-ethyl-2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111421175
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295552

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111420287) is 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCc1ccccc1CN(C)C.
What is the InChIKey of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is PJQDDHSGMGQXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4/c1-4-25-20(26-13-16-9-11-19(12-10-16)21(22,23)24)27-14-17-7-5-6-8-18(17)15-28(2)3/h5-12H,4,13-15H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 392.47 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111420287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).