1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine

C15H23F2N3 — CID 111128529

IUPAC1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCCc1cc(F)cc(F)c1
InChIInChI=1S/C15H23F2N3/c1-3-4-5-7-19-15(18-2)20-8-6-12-9-13(16)11-14(17)10-12/h9-11H,3-8H2,1-2H3,(H2,18,19,20)
InChIKeyWBANGHFPSAMFQL-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.86
Rot. Bonds7

About 1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine

1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine (PubChem CID 111128529) has the molecular formula C15H23F2N3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine.

Molecular Properties

Compound Name1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine
PubChem CID111128529
Molecular FormulaC15H23F2N3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCCc1cc(F)cc(F)c1
InChIInChI=1S/C15H23F2N3/c1-3-4-5-7-19-15(18-2)20-8-6-12-9-13(16)11-14(17)10-12/h9-11H,3-8H2,1-2H3,(H2,18,19,20)
InChIKeyWBANGHFPSAMFQL-UHFFFAOYSA-N
XLogP2.86
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine
CID 111128237
1-[2-(2-butoxyethoxy)ethyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111692925
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine
CID 111965479
2-butyl-1-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111151283
1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128366
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine
CID 111391623
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111391622
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609933
1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111149807
1-[2-(3,5-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111698763
1-[2-(3,5-difluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339584
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258740

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine?
The IUPAC name of 1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine (CID 111128529) is 1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine.
What is the SMILES notation for 1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine?
The canonical SMILES for 1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine is CCCCCN/C(=N\C)NCCc1cc(F)cc(F)c1.
What is the InChIKey of 1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine?
The InChIKey is WBANGHFPSAMFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3/c1-3-4-5-7-19-15(18-2)20-8-6-12-9-13(16)11-14(17)10-12/h9-11H,3-8H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine?
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine has a molecular weight of 283.37 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine is sourced from PubChem (CID 111128529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).