1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine

C17H28FN3O — CID 111625670

IUPAC1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
SMILESCCN/C(=N\CC(C)(C)c1cccc(F)c1)NCCOCC
InChIInChI=1S/C17H28FN3O/c1-5-19-16(20-10-11-22-6-2)21-13-17(3,4)14-8-7-9-15(18)12-14/h7-9,12H,5-6,10-11,13H2,1-4H3,(H2,19,20,21)
InChIKeyCKAWTWLPBSRIQT-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.69
Rot. Bonds8

About 1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine

1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine (PubChem CID 111625670) has the molecular formula C17H28FN3O and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
PubChem CID111625670
Molecular FormulaC17H28FN3O
Molecular Weight309.43 g/mol
Exact Mass309.22
IUPAC Name1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
SMILESCCN/C(=N\CC(C)(C)c1cccc(F)c1)NCCOCC
InChIInChI=1S/C17H28FN3O/c1-5-19-16(20-10-11-22-6-2)21-13-17(3,4)14-8-7-9-15(18)12-14/h7-9,12H,5-6,10-11,13H2,1-4H3,(H2,19,20,21)
InChIKeyCKAWTWLPBSRIQT-UHFFFAOYSA-N
XLogP2.69
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111876017
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine
CID 111624782
methyl 6-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111625405
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111625465
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111624865
3-[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111625033
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111625271
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948020
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111625741
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111624903
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 111895756
1-(2-ethoxyethyl)-3-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111639072

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine?
The IUPAC name of 1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine (CID 111625670) is 1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine?
The canonical SMILES for 1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine is CCN/C(=N\CC(C)(C)c1cccc(F)c1)NCCOCC.
What is the InChIKey of 1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine?
The InChIKey is CKAWTWLPBSRIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O/c1-5-19-16(20-10-11-22-6-2)21-13-17(3,4)14-8-7-9-15(18)12-14/h7-9,12H,5-6,10-11,13H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine?
1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine has a molecular weight of 309.43 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine is sourced from PubChem (CID 111625670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).