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

C16H27FN4O — CID 110974225

IUPAC2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(N(C)C)c(F)c1)NCCCOC
InChIInChI=1S/C16H27FN4O/c1-5-18-16(19-9-6-10-22-4)20-12-13-7-8-15(21(2)3)14(17)11-13/h7-8,11H,5-6,9-10,12H2,1-4H3,(H2,18,19,20)
InChIKeyMNGNGTPXAXFTKW-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.98
Rot. Bonds8

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

2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine (PubChem CID 110974225) has the molecular formula C16H27FN4O and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
PubChem CID110974225
Molecular FormulaC16H27FN4O
Molecular Weight310.42 g/mol
Exact Mass310.22
IUPAC Name2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(N(C)C)c(F)c1)NCCCOC
InChIInChI=1S/C16H27FN4O/c1-5-18-16(19-9-6-10-22-4)20-12-13-7-8-15(21(2)3)14(17)11-13/h7-8,11H,5-6,9-10,12H2,1-4H3,(H2,18,19,20)
InChIKeyMNGNGTPXAXFTKW-UHFFFAOYSA-N
XLogP1.98
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.98
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-ethyl-3-(3-methoxypropyl)guanidine?
The IUPAC name of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine (CID 110974225) is 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine.
What is the SMILES notation for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine?
The canonical SMILES for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine is CCN/C(=N\Cc1ccc(N(C)C)c(F)c1)NCCCOC.
What is the InChIKey of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine?
The InChIKey is MNGNGTPXAXFTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4O/c1-5-18-16(19-9-6-10-22-4)20-12-13-7-8-15(21(2)3)14(17)11-13/h7-8,11H,5-6,9-10,12H2,1-4H3,(H2,18,19,20).
What are the key properties of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine?
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine has a molecular weight of 310.42 g/mol, XLogP of 1.98, 8 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-ethyl-3-(3-methoxypropyl)guanidine is sourced from PubChem (CID 110974225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).