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

C17H29FN4O — CID 111826314

IUPAC2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(CN(C)C)c1)NCCCOC
InChIInChI=1S/C17H29FN4O/c1-5-19-17(20-9-6-10-23-4)21-12-14-7-8-16(18)15(11-14)13-22(2)3/h7-8,11H,5-6,9-10,12-13H2,1-4H3,(H2,19,20,21)
InChIKeyWMLADOGNKVRAFA-UHFFFAOYSA-N
MW324.44 g/mol
LogP1.98
Rot. Bonds9

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

2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine (PubChem CID 111826314) has the molecular formula C17H29FN4O and a molecular weight of 324.44 g/mol. Its IUPAC name is 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine.

Molecular Properties

Compound Name2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
PubChem CID111826314
Molecular FormulaC17H29FN4O
Molecular Weight324.44 g/mol
Exact Mass324.23
IUPAC Name2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(CN(C)C)c1)NCCCOC
InChIInChI=1S/C17H29FN4O/c1-5-19-17(20-9-6-10-23-4)21-12-14-7-8-16(18)15(11-14)13-22(2)3/h7-8,11H,5-6,9-10,12-13H2,1-4H3,(H2,19,20,21)
InChIKeyWMLADOGNKVRAFA-UHFFFAOYSA-N
XLogP1.98
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 ≤ 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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Related Compounds

1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110976361
1-(3-ethoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111782612
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111830843
1-(3-butoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111783070
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111790463
1-[(4-chlorophenyl)methyl]-2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-ethylguanidine
CID 111827503
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111828320
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111414842
1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111108952
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406976
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111827870
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405489

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine?
The IUPAC name of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine (CID 111826314) is 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine.
What is the SMILES notation for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine?
The canonical SMILES for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine is CCN/C(=N\Cc1ccc(F)c(CN(C)C)c1)NCCCOC.
What is the InChIKey of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine?
The InChIKey is WMLADOGNKVRAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN4O/c1-5-19-17(20-9-6-10-23-4)21-12-14-7-8-16(18)15(11-14)13-22(2)3/h7-8,11H,5-6,9-10,12-13H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine?
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine has a molecular weight of 324.44 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine is sourced from PubChem (CID 111826314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).