2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine

C19H30FN7 — CID 111698514

IUPAC2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(c1ccc(F)cc1)N(C)C)NCCn1cnnc1CC
InChIInChI=1S/C19H30FN7/c1-5-18-25-24-14-27(18)12-11-22-19(21-6-2)23-13-17(26(3)4)15-7-9-16(20)10-8-15/h7-10,14,17H,5-6,11-13H2,1-4H3,(H2,21,22,23)
InChIKeyNXGIVMJBBPAAGT-UHFFFAOYSA-N
MW375.50 g/mol
LogP1.84
Rot. Bonds9

About 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine

2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (PubChem CID 111698514) has the molecular formula C19H30FN7 and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
PubChem CID111698514
Molecular FormulaC19H30FN7
Molecular Weight375.50 g/mol
Exact Mass375.25
IUPAC Name2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(c1ccc(F)cc1)N(C)C)NCCn1cnnc1CC
InChIInChI=1S/C19H30FN7/c1-5-18-25-24-14-27(18)12-11-22-19(21-6-2)23-13-17(26(3)4)15-7-9-16(20)10-8-15/h7-10,14,17H,5-6,11-13H2,1-4H3,(H2,21,22,23)
InChIKeyNXGIVMJBBPAAGT-UHFFFAOYSA-N
XLogP1.84
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.84
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-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698931
2-[2-(dimethylamino)-3-ethylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111699358
2-(2,2-diphenylethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111516876
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111988659
1-ethyl-2-(2-ethylbutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111990070
2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698891
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111345519
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111988669
2-[2-(diethylamino)-4-methylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701386
2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517355
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-(4-fluorophenyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 111700858
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 111495001

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (CID 111698514) is 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is CCN/C(=N\CC(c1ccc(F)cc1)N(C)C)NCCn1cnnc1CC.
What is the InChIKey of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The InChIKey is NXGIVMJBBPAAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN7/c1-5-18-25-24-14-27(18)12-11-22-19(21-6-2)23-13-17(26(3)4)15-7-9-16(20)10-8-15/h7-10,14,17H,5-6,11-13H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine has a molecular weight of 375.50 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111698514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).