3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine

C16H24FN3O — CID 109498280

IUPAC3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/Cc1ccc(O)c(F)c1)NCC
InChIInChI=1S/C16H24FN3O/c1-4-6-7-10-20(3)16(18-5-2)19-12-13-8-9-15(21)14(17)11-13/h4,8-9,11,21H,1,5-7,10,12H2,2-3H3,(H,18,19)
InChIKeyGTSZGHUUBWOLLT-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.89
Rot. Bonds7

About 3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine

3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine (PubChem CID 109498280) has the molecular formula C16H24FN3O and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine
PubChem CID109498280
Molecular FormulaC16H24FN3O
Molecular Weight293.39 g/mol
Exact Mass293.19
IUPAC Name3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/Cc1ccc(O)c(F)c1)NCC
InChIInChI=1S/C16H24FN3O/c1-4-6-7-10-20(3)16(18-5-2)19-12-13-8-9-15(21)14(17)11-13/h4,8-9,11,21H,1,5-7,10,12H2,2-3H3,(H,18,19)
InChIKeyGTSZGHUUBWOLLT-UHFFFAOYSA-N
XLogP2.89
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496955
2-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499027
3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine
CID 109497096
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498863
N,N-diethyl-4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide
CID 109499256
3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109499082
3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109496509
5-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]furan-2-carboxamide
CID 109498764
methyl 4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 109497423
3-ethyl-2-[[3-(3-methoxypropoxy)phenyl]methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498808
3-ethyl-2-[3-(4-hydroxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497347
N-tert-butyl-3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide
CID 109498150

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine?
The IUPAC name of 3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine (CID 109498280) is 3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N/Cc1ccc(O)c(F)c1)NCC.
What is the InChIKey of 3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine?
The InChIKey is GTSZGHUUBWOLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O/c1-4-6-7-10-20(3)16(18-5-2)19-12-13-8-9-15(21)14(17)11-13/h4,8-9,11,21H,1,5-7,10,12H2,2-3H3,(H,18,19).
What are the key properties of 3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine?
3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine has a molecular weight of 293.39 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109498280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).