1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine

C16H24FN3 — CID 111624782

IUPAC1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CC(C)(C)c1cccc(F)c1)NCC
InChIInChI=1S/C16H24FN3/c1-5-10-19-15(18-6-2)20-12-16(3,4)13-8-7-9-14(17)11-13/h5,7-9,11H,1,6,10,12H2,2-4H3,(H2,18,19,20)
InChIKeyUWSCQOHGIPADTH-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.84
Rot. Bonds6

About 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine

1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine (PubChem CID 111624782) has the molecular formula C16H24FN3 and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine
PubChem CID111624782
Molecular FormulaC16H24FN3
Molecular Weight277.39 g/mol
Exact Mass277.20
IUPAC Name1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CC(C)(C)c1cccc(F)c1)NCC
InChIInChI=1S/C16H24FN3/c1-5-10-19-15(18-6-2)20-12-16(3,4)13-8-7-9-14(17)11-13/h5,7-9,11H,1,6,10,12H2,2-4H3,(H2,18,19,20)
InChIKeyUWSCQOHGIPADTH-UHFFFAOYSA-N
XLogP2.84
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111625670
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-prop-2-enylguanidine
CID 111548427
1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136926015
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111979521
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111625465
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111625271
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111624865
methyl 6-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111625405
1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925495
3-[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111625033
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111625539
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111624878

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine (CID 111624782) is 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine is C=CCN/C(=N/CC(C)(C)c1cccc(F)c1)NCC.
What is the InChIKey of 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine?
The InChIKey is UWSCQOHGIPADTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3/c1-5-10-19-15(18-6-2)20-12-16(3,4)13-8-7-9-14(17)11-13/h5,7-9,11H,1,6,10,12H2,2-4H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine?
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine has a molecular weight of 277.39 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 111624782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).