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

C15H23F2N3 — CID 111965479

IUPAC1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCCc1cc(F)ccc1F
InChIInChI=1S/C15H23F2N3/c1-3-4-5-9-19-15(18-2)20-10-8-12-11-13(16)6-7-14(12)17/h6-7,11H,3-5,8-10H2,1-2H3,(H2,18,19,20)
InChIKeyZCEYQDKMKCJGAJ-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.86
Rot. Bonds7

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

1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine (PubChem CID 111965479) has the molecular formula C15H23F2N3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine.

Molecular Properties

Compound Name1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine
PubChem CID111965479
Molecular FormulaC15H23F2N3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCCc1cc(F)ccc1F
InChIInChI=1S/C15H23F2N3/c1-3-4-5-9-19-15(18-2)20-10-8-12-11-13(16)6-7-14(12)17/h6-7,11H,3-5,8-10H2,1-2H3,(H2,18,19,20)
InChIKeyZCEYQDKMKCJGAJ-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-(2,5-difluorophenyl)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 111573047
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111152277
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine
CID 111128237
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine
CID 111965827
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine
CID 111128529
1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111965653
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-hexyl-2-methylguanidine
CID 109446005
1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine
CID 111128251
1-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111573049
1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111578068
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111780718
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111965857

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine?
The IUPAC name of 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine (CID 111965479) is 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine.
What is the SMILES notation for 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine?
The canonical SMILES for 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine is CCCCCN/C(=N\C)NCCc1cc(F)ccc1F.
What is the InChIKey of 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine?
The InChIKey is ZCEYQDKMKCJGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3/c1-3-4-5-9-19-15(18-2)20-10-8-12-11-13(16)6-7-14(12)17/h6-7,11H,3-5,8-10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine?
1-[2-(2,5-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-(2,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine is sourced from PubChem (CID 111965479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).