3-[(2,5-difluorophenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine

C15H21F2N3 — CID 109498230

IUPAC3-[(2,5-difluorophenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCc1cc(F)ccc1F
InChIInChI=1S/C15H21F2N3/c1-4-5-6-9-20(3)15(18-2)19-11-12-10-13(16)7-8-14(12)17/h4,7-8,10H,1,5-6,9,11H2,2-3H3,(H,18,19)
InChIKeyTZDSFYCOOWXRDA-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.94
Rot. Bonds6

About 3-[(2,5-difluorophenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine

3-[(2,5-difluorophenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine (PubChem CID 109498230) has the molecular formula C15H21F2N3 and a molecular weight of 281.35 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
PubChem CID109498230
Molecular FormulaC15H21F2N3
Molecular Weight281.35 g/mol
Exact Mass281.17
IUPAC Name3-[(2,5-difluorophenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCc1cc(F)ccc1F
InChIInChI=1S/C15H21F2N3/c1-4-5-6-9-20(3)15(18-2)19-11-12-10-13(16)7-8-14(12)17/h4,7-8,10H,1,5-6,9,11H2,2-3H3,(H,18,19)
InChIKeyTZDSFYCOOWXRDA-UHFFFAOYSA-N
XLogP2.94
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[(4-fluoro-3-methylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498652
3-[2-(2,4-difluorophenyl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499525
3-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499501
3-[3-(4-fluorophenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498917
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498530
3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496673
3-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496564
3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497178
1-butyl-3-[(5-cyano-2-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111498286
3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496471
1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine
CID 109496346
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497476

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The IUPAC name of 3-[(2,5-difluorophenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine (CID 109498230) is 3-[(2,5-difluorophenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-[(2,5-difluorophenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-[(2,5-difluorophenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\C)NCc1cc(F)ccc1F.
What is the InChIKey of 3-[(2,5-difluorophenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The InChIKey is TZDSFYCOOWXRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3/c1-4-5-6-9-20(3)15(18-2)19-11-12-10-13(16)7-8-14(12)17/h4,7-8,10H,1,5-6,9,11H2,2-3H3,(H,18,19).
What are the key properties of 3-[(2,5-difluorophenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine?
3-[(2,5-difluorophenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine has a molecular weight of 281.35 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109498230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).