2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine

C16H27FN4 — CID 111123891

IUPAC2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine
SMILESCCN/C(=N\CC(c1ccc(F)cc1)N(C)C)NC(C)C
InChIInChI=1S/C16H27FN4/c1-6-18-16(20-12(2)3)19-11-15(21(4)5)13-7-9-14(17)10-8-13/h7-10,12,15H,6,11H2,1-5H3,(H2,18,19,20)
InChIKeyGGYBKLZOEVSRJP-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.39
Rot. Bonds6

About 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine

2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine (PubChem CID 111123891) has the molecular formula C16H27FN4 and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine
PubChem CID111123891
Molecular FormulaC16H27FN4
Molecular Weight294.42 g/mol
Exact Mass294.22
IUPAC Name2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine
SMILESCCN/C(=N\CC(c1ccc(F)cc1)N(C)C)NC(C)C
InChIInChI=1S/C16H27FN4/c1-6-18-16(20-12(2)3)19-11-15(21(4)5)13-7-9-14(17)10-8-13/h7-10,12,15H,6,11H2,1-5H3,(H2,18,19,20)
InChIKeyGGYBKLZOEVSRJP-UHFFFAOYSA-N
XLogP2.39
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.39
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

2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111345519
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111127090
2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111125746
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236169
2-[2-(dimethylamino)-2-phenylethyl]-1,3-diethylguanidine;hydroiodide
CID 110924919
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192733
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125537
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440507
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698514
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915618
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235161
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111056502

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine?
The IUPAC name of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine (CID 111123891) is 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine?
The canonical SMILES for 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine is CCN/C(=N\CC(c1ccc(F)cc1)N(C)C)NC(C)C.
What is the InChIKey of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine?
The InChIKey is GGYBKLZOEVSRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4/c1-6-18-16(20-12(2)3)19-11-15(21(4)5)13-7-9-14(17)10-8-13/h7-10,12,15H,6,11H2,1-5H3,(H2,18,19,20).
What are the key properties of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine?
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine has a molecular weight of 294.42 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111123891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).