1-(3-butoxypropyl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine

C18H31FN4O — CID 111240729

IUPAC1-(3-butoxypropyl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCc1ccc(N(C)C)c(F)c1
InChIInChI=1S/C18H31FN4O/c1-5-6-11-24-12-7-10-21-18(20-2)22-14-15-8-9-17(23(3)4)16(19)13-15/h8-9,13H,5-7,10-12,14H2,1-4H3,(H2,20,21,22)
InChIKeyUOOOGVRTJGJPMG-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.76
Rot. Bonds10

About 1-(3-butoxypropyl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine

1-(3-butoxypropyl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine (PubChem CID 111240729) has the molecular formula C18H31FN4O and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine
PubChem CID111240729
Molecular FormulaC18H31FN4O
Molecular Weight338.47 g/mol
Exact Mass338.25
IUPAC Name1-(3-butoxypropyl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCc1ccc(N(C)C)c(F)c1
InChIInChI=1S/C18H31FN4O/c1-5-6-11-24-12-7-10-21-18(20-2)22-14-15-8-9-17(23(3)4)16(19)13-15/h8-9,13H,5-7,10-12,14H2,1-4H3,(H2,20,21,22)
InChIKeyUOOOGVRTJGJPMG-UHFFFAOYSA-N
XLogP2.76
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.76
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-(3-butoxypropyl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine (CID 111240729) is 1-(3-butoxypropyl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine is CCCCOCCCN/C(=N\C)NCc1ccc(N(C)C)c(F)c1.
What is the InChIKey of 1-(3-butoxypropyl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine?
The InChIKey is UOOOGVRTJGJPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN4O/c1-5-6-11-24-12-7-10-21-18(20-2)22-14-15-8-9-17(23(3)4)16(19)13-15/h8-9,13H,5-7,10-12,14H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-(3-butoxypropyl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine?
1-(3-butoxypropyl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine has a molecular weight of 338.47 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111240729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).