3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide

C21H33FIN3O — CID 109497452

IUPAC3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CC1(c2ccc(F)cc2)CCOCC1)NCC.I
InChIInChI=1S/C21H32FN3O.HI/c1-4-6-7-14-25(3)20(23-5-2)24-17-21(12-15-26-16-13-21)18-8-10-19(22)11-9-18;/h4,8-11H,1,5-7,12-17H2,2-3H3,(H,23,24);1H
InChIKeyYFWWDUQNTHBWMS-UHFFFAOYSA-N
MW489.42 g/mol
LogP4.36
Rot. Bonds8

About 3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide

3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109497452) has the molecular formula C21H33FIN3O and a molecular weight of 489.42 g/mol. Its IUPAC name is 3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109497452
Molecular FormulaC21H33FIN3O
Molecular Weight489.42 g/mol
Exact Mass489.17
IUPAC Name3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CC1(c2ccc(F)cc2)CCOCC1)NCC.I
InChIInChI=1S/C21H32FN3O.HI/c1-4-6-7-14-25(3)20(23-5-2)24-17-21(12-15-26-16-13-21)18-8-10-19(22)11-9-18;/h4,8-11H,1,5-7,12-17H2,2-3H3,(H,23,24);1H
InChIKeyYFWWDUQNTHBWMS-UHFFFAOYSA-N
XLogP4.36
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 54.36
H-Bond Donors ≤ 51
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine
CID 109499230
1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-methylguanidine
CID 111158871
3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111271222
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111158534
3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine
CID 109497096
3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498544
1-butyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111158280
3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 109484567
3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498855
1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111151250
1-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180013
3-ethyl-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497899

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide (CID 109497452) is 3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N/CC1(c2ccc(F)cc2)CCOCC1)NCC.I.
What is the InChIKey of 3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is YFWWDUQNTHBWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O.HI/c1-4-6-7-14-25(3)20(23-5-2)24-17-21(12-15-26-16-13-21)18-8-10-19(22)11-9-18;/h4,8-11H,1,5-7,12-17H2,2-3H3,(H,23,24);1H.
What are the key properties of 3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 489.42 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109497452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).