1-(3-ethoxypropyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine

C17H24FN5O — CID 111224813

IUPAC1-(3-ethoxypropyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCc1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C17H24FN5O/c1-3-24-10-4-7-21-17(19-2)22-12-14-5-6-16(15(18)11-14)23-9-8-20-13-23/h5-6,8-9,11,13H,3-4,7,10,12H2,1-2H3,(H2,19,21,22)
InChIKeyRTYBCGLFACQXMI-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.10
Rot. Bonds8

About 1-(3-ethoxypropyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine

1-(3-ethoxypropyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine (PubChem CID 111224813) has the molecular formula C17H24FN5O and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
PubChem CID111224813
Molecular FormulaC17H24FN5O
Molecular Weight333.41 g/mol
Exact Mass333.20
IUPAC Name1-(3-ethoxypropyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCc1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C17H24FN5O/c1-3-24-10-4-7-21-17(19-2)22-12-14-5-6-16(15(18)11-14)23-9-8-20-13-23/h5-6,8-9,11,13H,3-4,7,10,12H2,1-2H3,(H2,19,21,22)
InChIKeyRTYBCGLFACQXMI-UHFFFAOYSA-N
XLogP2.10
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111626868
tert-butyl N-[3-[[N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887357
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650976
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362379
1-(4-ethoxybutyl)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111944435
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416442
1-[2-(3-chlorophenyl)ethyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111358313
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111237647
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111534630
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111956087
1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine
CID 111222577
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850936

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine (CID 111224813) is 1-(3-ethoxypropyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine is CCOCCCN/C(=N\C)NCc1ccc(-n2ccnc2)c(F)c1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine?
The InChIKey is RTYBCGLFACQXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5O/c1-3-24-10-4-7-21-17(19-2)22-12-14-5-6-16(15(18)11-14)23-9-8-20-13-23/h5-6,8-9,11,13H,3-4,7,10,12H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-(3-ethoxypropyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine?
1-(3-ethoxypropyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine has a molecular weight of 333.41 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111224813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).