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

C19H23F4N5 — CID 111889781

IUPAC2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C19H23F4N5/c1-4-24-18(26-11-13-7-8-25-17(9-13)28(2)3)27-12-14-5-6-15(20)10-16(14)19(21,22)23/h5-10H,4,11-12H2,1-3H3,(H2,24,26,27)
InChIKeyJDMGWZAHVSUJFH-UHFFFAOYSA-N
MW397.42 g/mol
LogP3.56
Rot. Bonds6

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

2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111889781) has the molecular formula C19H23F4N5 and a molecular weight of 397.42 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111889781
Molecular FormulaC19H23F4N5
Molecular Weight397.42 g/mol
Exact Mass397.19
IUPAC Name2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C19H23F4N5/c1-4-24-18(26-11-13-7-8-25-17(9-13)28(2)3)27-12-14-5-6-15(20)10-16(14)19(21,22)23/h5-10H,4,11-12H2,1-3H3,(H2,24,26,27)
InChIKeyJDMGWZAHVSUJFH-UHFFFAOYSA-N
XLogP3.56
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.56
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

1-[(2,5-difluorophenyl)methyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine
CID 111902549
1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111889300
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871656
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616827
3-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide
CID 111890141
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111889892
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111228368
1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111889471
1-(cyclopropylmethyl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine
CID 111868898
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179400
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111361184
methyl N-[4-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111890250

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine (CID 111889781) is 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccnc(N(C)C)c1)NCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is JDMGWZAHVSUJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F4N5/c1-4-24-18(26-11-13-7-8-25-17(9-13)28(2)3)27-12-14-5-6-15(20)10-16(14)19(21,22)23/h5-10H,4,11-12H2,1-3H3,(H2,24,26,27).
What are the key properties of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine?
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 397.42 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111889781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).