1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine

C16H27FN4 — CID 111230673

IUPAC1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\CCN(C)CC)NCCc1ccc(F)cc1
InChIInChI=1S/C16H27FN4/c1-4-18-16(20-12-13-21(3)5-2)19-11-10-14-6-8-15(17)9-7-14/h6-9H,4-5,10-13H2,1-3H3,(H2,18,19,20)
InChIKeyULRDAQYEXXZXBM-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.88
Rot. Bonds8

About 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine

1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine (PubChem CID 111230673) has the molecular formula C16H27FN4 and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine
PubChem CID111230673
Molecular FormulaC16H27FN4
Molecular Weight294.42 g/mol
Exact Mass294.22
IUPAC Name1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\CCN(C)CC)NCCc1ccc(F)cc1
InChIInChI=1S/C16H27FN4/c1-4-18-16(20-12-13-21(3)5-2)19-11-10-14-6-8-15(17)9-7-14/h6-9H,4-5,10-13H2,1-3H3,(H2,18,19,20)
InChIKeyULRDAQYEXXZXBM-UHFFFAOYSA-N
XLogP1.88
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.88
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-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295944
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652910
2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine
CID 111230209
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111228989
1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine
CID 110924914
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111228988
1-ethyl-2-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111968927
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111230766
1,3-diethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 110916967
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111883044
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111229398
2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111499400

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine (CID 111230673) is 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine is CCN/C(=N\CCN(C)CC)NCCc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine?
The InChIKey is ULRDAQYEXXZXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4/c1-4-18-16(20-12-13-21(3)5-2)19-11-10-14-6-8-15(17)9-7-14/h6-9H,4-5,10-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine?
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine has a molecular weight of 294.42 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 111230673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).