2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine

C17H29FN4O — CID 111222893

IUPAC2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(N(C)C)c(F)c1)NCCCOCC
InChIInChI=1S/C17H29FN4O/c1-5-19-17(20-10-7-11-23-6-2)21-13-14-8-9-16(22(3)4)15(18)12-14/h8-9,12H,5-7,10-11,13H2,1-4H3,(H2,19,20,21)
InChIKeyZEIFJXUKJHVRDI-UHFFFAOYSA-N
MW324.44 g/mol
LogP2.37
Rot. Bonds9

About 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine

2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine (PubChem CID 111222893) has the molecular formula C17H29FN4O and a molecular weight of 324.44 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
PubChem CID111222893
Molecular FormulaC17H29FN4O
Molecular Weight324.44 g/mol
Exact Mass324.23
IUPAC Name2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(N(C)C)c(F)c1)NCCCOCC
InChIInChI=1S/C17H29FN4O/c1-5-19-17(20-10-7-11-23-6-2)21-13-14-8-9-16(22(3)4)15(18)12-14/h8-9,12H,5-7,10-11,13H2,1-4H3,(H2,19,20,21)
InChIKeyZEIFJXUKJHVRDI-UHFFFAOYSA-N
XLogP2.37
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The IUPAC name of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine (CID 111222893) is 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine.
What is the SMILES notation for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The canonical SMILES for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine is CCN/C(=N\Cc1ccc(N(C)C)c(F)c1)NCCCOCC.
What is the InChIKey of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The InChIKey is ZEIFJXUKJHVRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN4O/c1-5-19-17(20-10-7-11-23-6-2)21-13-14-8-9-16(22(3)4)15(18)12-14/h8-9,12H,5-7,10-11,13H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine has a molecular weight of 324.44 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine is sourced from PubChem (CID 111222893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).