1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

C18H31FN4O — CID 111402353

IUPAC1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccc(N(C)C)c(F)c1
InChIInChI=1S/C18H31FN4O/c1-14(2)13-24-10-6-9-21-18(20-3)22-12-15-7-8-17(23(4)5)16(19)11-15/h7-8,11,14H,6,9-10,12-13H2,1-5H3,(H2,20,21,22)
InChIKeyOSIKQCCPEIHUOY-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.62
Rot. Bonds9

About 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111402353) has the molecular formula C18H31FN4O and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111402353
Molecular FormulaC18H31FN4O
Molecular Weight338.47 g/mol
Exact Mass338.25
IUPAC Name1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccc(N(C)C)c(F)c1
InChIInChI=1S/C18H31FN4O/c1-14(2)13-24-10-6-9-21-18(20-3)22-12-15-7-8-17(23(4)5)16(19)11-15/h7-8,11,14H,6,9-10,12-13H2,1-5H3,(H2,20,21,22)
InChIKeyOSIKQCCPEIHUOY-UHFFFAOYSA-N
XLogP2.62
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111402353) is 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is C/N=C(\NCCCOCC(C)C)NCc1ccc(N(C)C)c(F)c1.
What is the InChIKey of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is OSIKQCCPEIHUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN4O/c1-14(2)13-24-10-6-9-21-18(20-3)22-12-15-7-8-17(23(4)5)16(19)11-15/h7-8,11,14H,6,9-10,12-13H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 338.47 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111402353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).