1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine

C18H31FN4 — CID 111854346

IUPAC1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESCCN(CC)CCCCN/C(=N\C)NCc1ccc(F)c(C)c1
InChIInChI=1S/C18H31FN4/c1-5-23(6-2)12-8-7-11-21-18(20-4)22-14-16-9-10-17(19)15(3)13-16/h9-10,13H,5-8,11-12,14H2,1-4H3,(H2,20,21,22)
InChIKeyOKVADVFUIIYJMV-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.92
Rot. Bonds9

About 1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine

1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine (PubChem CID 111854346) has the molecular formula C18H31FN4 and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
PubChem CID111854346
Molecular FormulaC18H31FN4
Molecular Weight322.47 g/mol
Exact Mass322.25
IUPAC Name1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESCCN(CC)CCCCN/C(=N\C)NCc1ccc(F)c(C)c1
InChIInChI=1S/C18H31FN4/c1-5-23(6-2)12-8-7-11-21-18(20-4)22-14-16-9-10-17(19)15(3)13-16/h9-10,13H,5-8,11-12,14H2,1-4H3,(H2,20,21,22)
InChIKeyOKVADVFUIIYJMV-UHFFFAOYSA-N
XLogP2.92
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.92
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'}

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Related Compounds

1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111151501
1-[(4-chlorophenyl)methyl]-3-[4-(diethylamino)butyl]-2-methylguanidine;hydroiodide
CID 111130725
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111226644
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853632
1-[2-(diethylsulfamoyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111998152
1-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232004
N',N'-diethyl-N-[(4-fluoro-3-methylphenyl)methyl]propane-1,3-diamine
CID 55040345
1-[3-(benzenesulfonyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853032
1-[2-(ethylsulfonylamino)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854332
1-[2-(diethylamino)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853761
1-[(4-fluoro-3-methylphenyl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 111853238
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111853274

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine (CID 111854346) is 1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine is CCN(CC)CCCCN/C(=N\C)NCc1ccc(F)c(C)c1.
What is the InChIKey of 1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The InChIKey is OKVADVFUIIYJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN4/c1-5-23(6-2)12-8-7-11-21-18(20-4)22-14-16-9-10-17(19)15(3)13-16/h9-10,13H,5-8,11-12,14H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine has a molecular weight of 322.47 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111854346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).