1-(3-ethoxypropyl)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine

C19H25FN4O2 — CID 111224099

IUPAC1-(3-ethoxypropyl)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCc1ccc(Oc2ccc(F)cc2)nc1
InChIInChI=1S/C19H25FN4O2/c1-3-25-12-4-11-22-19(21-2)24-14-15-5-10-18(23-13-15)26-17-8-6-16(20)7-9-17/h5-10,13H,3-4,11-12,14H2,1-2H3,(H2,21,22,24)
InChIKeyXHKUWSBKINRGRZ-UHFFFAOYSA-N
MW360.43 g/mol
LogP3.10
Rot. Bonds9

About 1-(3-ethoxypropyl)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine

1-(3-ethoxypropyl)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine (PubChem CID 111224099) has the molecular formula C19H25FN4O2 and a molecular weight of 360.43 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
PubChem CID111224099
Molecular FormulaC19H25FN4O2
Molecular Weight360.43 g/mol
Exact Mass360.20
IUPAC Name1-(3-ethoxypropyl)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCc1ccc(Oc2ccc(F)cc2)nc1
InChIInChI=1S/C19H25FN4O2/c1-3-25-12-4-11-22-19(21-2)24-14-15-5-10-18(23-13-15)26-17-8-6-16(20)7-9-17/h5-10,13H,3-4,11-12,14H2,1-2H3,(H2,21,22,24)
InChIKeyXHKUWSBKINRGRZ-UHFFFAOYSA-N
XLogP3.10
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232698
1-(3-butoxypropyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111238669
1-(3-ethoxypropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111222146
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906616
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171350
1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231766
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111878003
1-[2-(2-butoxyethoxy)ethyl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111694155
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941245
1-butyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111151288
1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-propylguanidine
CID 111225203
1-(4-ethoxybutyl)-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111945322

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine (CID 111224099) is 1-(3-ethoxypropyl)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine is CCOCCCN/C(=N\C)NCc1ccc(Oc2ccc(F)cc2)nc1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The InChIKey is XHKUWSBKINRGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O2/c1-3-25-12-4-11-22-19(21-2)24-14-15-5-10-18(23-13-15)26-17-8-6-16(20)7-9-17/h5-10,13H,3-4,11-12,14H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-(3-ethoxypropyl)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
1-(3-ethoxypropyl)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine has a molecular weight of 360.43 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111224099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).