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

C19H33FN4O — CID 111401247

IUPAC2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N(C)C)c(F)c1)NCCCOCC(C)C
InChIInChI=1S/C19H33FN4O/c1-6-21-19(22-10-7-11-25-14-15(2)3)23-13-16-8-9-18(24(4)5)17(20)12-16/h8-9,12,15H,6-7,10-11,13-14H2,1-5H3,(H2,21,22,23)
InChIKeyJAWLYGYHKBEPGR-UHFFFAOYSA-N
MW352.50 g/mol
LogP3.01
Rot. Bonds10

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

2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111401247) has the molecular formula C19H33FN4O and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111401247
Molecular FormulaC19H33FN4O
Molecular Weight352.50 g/mol
Exact Mass352.26
IUPAC Name2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N(C)C)c(F)c1)NCCCOCC(C)C
InChIInChI=1S/C19H33FN4O/c1-6-21-19(22-10-7-11-25-14-15(2)3)23-13-16-8-9-18(24(4)5)17(20)12-16/h8-9,12,15H,6-7,10-11,13-14H2,1-5H3,(H2,21,22,23)
InChIKeyJAWLYGYHKBEPGR-UHFFFAOYSA-N
XLogP3.01
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.01
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 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111401247) is 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine is CCN/C(=N\Cc1ccc(N(C)C)c(F)c1)NCCCOCC(C)C.
What is the InChIKey of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is JAWLYGYHKBEPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33FN4O/c1-6-21-19(22-10-7-11-25-14-15(2)3)23-13-16-8-9-18(24(4)5)17(20)12-16/h8-9,12,15H,6-7,10-11,13-14H2,1-5H3,(H2,21,22,23).
What are the key properties of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine?
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 352.50 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111401247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).