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

C16H27FN4O — CID 111224905

IUPAC1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCc1ccc(N(C)C)c(F)c1
InChIInChI=1S/C16H27FN4O/c1-5-22-10-6-9-19-16(18-2)20-12-13-7-8-15(21(3)4)14(17)11-13/h7-8,11H,5-6,9-10,12H2,1-4H3,(H2,18,19,20)
InChIKeyDYFLMMPOUJXQPV-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.98
Rot. Bonds8

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

1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine (PubChem CID 111224905) has the molecular formula C16H27FN4O and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
PubChem CID111224905
Molecular FormulaC16H27FN4O
Molecular Weight310.42 g/mol
Exact Mass310.22
IUPAC Name1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCc1ccc(N(C)C)c(F)c1
InChIInChI=1S/C16H27FN4O/c1-5-22-10-6-9-19-16(18-2)20-12-13-7-8-15(21(3)4)14(17)11-13/h7-8,11H,5-6,9-10,12H2,1-4H3,(H2,18,19,20)
InChIKeyDYFLMMPOUJXQPV-UHFFFAOYSA-N
XLogP1.98
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.98
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]-3-(3-ethoxypropyl)-2-methylguanidine?
The IUPAC name of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine (CID 111224905) is 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine is CCOCCCN/C(=N\C)NCc1ccc(N(C)C)c(F)c1.
What is the InChIKey of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The InChIKey is DYFLMMPOUJXQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4O/c1-5-22-10-6-9-19-16(18-2)20-12-13-7-8-15(21(3)4)14(17)11-13/h7-8,11H,5-6,9-10,12H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine?
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine has a molecular weight of 310.42 g/mol, XLogP of 1.98, 8 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]-3-(3-ethoxypropyl)-2-methylguanidine is sourced from PubChem (CID 111224905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).