2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1,1,3,3-tetramethylguanidine

C16H27FN4 — CID 111804337

IUPAC2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1,1,3,3-tetramethylguanidine
SMILESCCN(CC)c1ccc(CN=C(N(C)C)N(C)C)cc1F
InChIInChI=1S/C16H27FN4/c1-7-21(8-2)15-10-9-13(11-14(15)17)12-18-16(19(3)4)20(5)6/h9-11H,7-8,12H2,1-6H3
InChIKeyXFXDUSPSQBRBTI-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.65
Rot. Bonds5

About 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1,1,3,3-tetramethylguanidine

2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1,1,3,3-tetramethylguanidine (PubChem CID 111804337) has the molecular formula C16H27FN4 and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Name2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1,1,3,3-tetramethylguanidine
PubChem CID111804337
Molecular FormulaC16H27FN4
Molecular Weight294.42 g/mol
Exact Mass294.22
IUPAC Name2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1,1,3,3-tetramethylguanidine
SMILESCCN(CC)c1ccc(CN=C(N(C)C)N(C)C)cc1F
InChIInChI=1S/C16H27FN4/c1-7-21(8-2)15-10-9-13(11-14(15)17)12-18-16(19(3)4)20(5)6/h9-11H,7-8,12H2,1-6H3
InChIKeyXFXDUSPSQBRBTI-UHFFFAOYSA-N
XLogP2.65
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.65
H-Bond Donors ≤ 50
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

2-[[N'-[[4-(diethylamino)-3-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111833522
2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111804313
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110926018
2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1,1,3,3-tetramethylguanidine
CID 111068321
2-[N-ethyl-2-fluoro-4-(hydroxymethyl)anilino]ethanol
CID 60981186
N'-[[4-(diethylamino)-3-fluorophenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111804357
2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111833433
2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111804317
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine
CID 111087369
1-[[4-(diethylamino)-3-fluorophenyl]methylamino]propan-2-ol
CID 111440118
2-[4-(aminomethyl)-N-ethyl-2-fluoroanilino]ethanol
CID 60979832
ethyl 4-[[N'-[[4-(diethylamino)-3-fluorophenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111804315

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1,1,3,3-tetramethylguanidine?
The IUPAC name of 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1,1,3,3-tetramethylguanidine (CID 111804337) is 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1,1,3,3-tetramethylguanidine.
What is the SMILES notation for 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1,1,3,3-tetramethylguanidine?
The canonical SMILES for 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1,1,3,3-tetramethylguanidine is CCN(CC)c1ccc(CN=C(N(C)C)N(C)C)cc1F.
What is the InChIKey of 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1,1,3,3-tetramethylguanidine?
The InChIKey is XFXDUSPSQBRBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4/c1-7-21(8-2)15-10-9-13(11-14(15)17)12-18-16(19(3)4)20(5)6/h9-11H,7-8,12H2,1-6H3.
What are the key properties of 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1,1,3,3-tetramethylguanidine?
2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1,1,3,3-tetramethylguanidine has a molecular weight of 294.42 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 111804337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).