1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine

C17H29FN4O — CID 111877799

IUPAC1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCCN(C)CCOC
InChIInChI=1S/C17H29FN4O/c1-4-19-17(20-9-6-10-22(2)11-12-23-3)21-14-15-7-5-8-16(18)13-15/h5,7-8,13H,4,6,9-12,14H2,1-3H3,(H2,19,20,21)
InChIKeyNIHJUVFBDONXIC-UHFFFAOYSA-N
MW324.44 g/mol
LogP1.85
Rot. Bonds10

About 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine (PubChem CID 111877799) has the molecular formula C17H29FN4O and a molecular weight of 324.44 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
PubChem CID111877799
Molecular FormulaC17H29FN4O
Molecular Weight324.44 g/mol
Exact Mass324.23
IUPAC Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCCN(C)CCOC
InChIInChI=1S/C17H29FN4O/c1-4-19-17(20-9-6-10-22(2)11-12-23-3)21-14-15-7-5-8-16(18)13-15/h5,7-8,13H,4,6,9-12,14H2,1-3H3,(H2,19,20,21)
InChIKeyNIHJUVFBDONXIC-UHFFFAOYSA-N
XLogP1.85
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 51.85
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-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 110942748
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111876974
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111131985
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111650630
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111652066
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651001
1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111877271
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111216497
1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111876017
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111250393
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111878070
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide
CID 111652128

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine (CID 111877799) is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine is CCN/C(=N\Cc1cccc(F)c1)NCCCN(C)CCOC.
What is the InChIKey of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine?
The InChIKey is NIHJUVFBDONXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN4O/c1-4-19-17(20-9-6-10-22(2)11-12-23-3)21-14-15-7-5-8-16(18)13-15/h5,7-8,13H,4,6,9-12,14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine?
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine has a molecular weight of 324.44 g/mol, XLogP of 1.85, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine is sourced from PubChem (CID 111877799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).