1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

C24H33FN4O3 — CID 111644702

IUPAC1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Oc2ccc(F)cc2)nc1)NCCCOCC1CCOCC1
InChIInChI=1S/C24H33FN4O3/c1-2-26-24(27-12-3-13-31-18-19-10-14-30-15-11-19)29-17-20-4-9-23(28-16-20)32-22-7-5-21(25)6-8-22/h4-9,16,19H,2-3,10-15,17-18H2,1H3,(H2,26,27,29)
InChIKeyLOIUDYXUXSNMLR-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.90
Rot. Bonds11

About 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111644702) has the molecular formula C24H33FN4O3 and a molecular weight of 444.55 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111644702
Molecular FormulaC24H33FN4O3
Molecular Weight444.55 g/mol
Exact Mass444.25
IUPAC Name1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Oc2ccc(F)cc2)nc1)NCCCOCC1CCOCC1
InChIInChI=1S/C24H33FN4O3/c1-2-26-24(27-12-3-13-31-18-19-10-14-30-15-11-19)29-17-20-4-9-23(28-16-20)32-22-7-5-21(25)6-8-22/h4-9,16,19H,2-3,10-15,17-18H2,1H3,(H2,26,27,29)
InChIKeyLOIUDYXUXSNMLR-UHFFFAOYSA-N
XLogP3.90
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408763
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647652
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methoxyethyl)guanidine
CID 110939348
2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646398
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111628894
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111392863
N-[2-[[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927989
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643073
1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644331
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642592
1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642716
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644333

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111644702) is 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is CCN/C(=N\Cc1ccc(Oc2ccc(F)cc2)nc1)NCCCOCC1CCOCC1.
What is the InChIKey of 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is LOIUDYXUXSNMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O3/c1-2-26-24(27-12-3-13-31-18-19-10-14-30-15-11-19)29-17-20-4-9-23(28-16-20)32-22-7-5-21(25)6-8-22/h4-9,16,19H,2-3,10-15,17-18H2,1H3,(H2,26,27,29).
What are the key properties of 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 444.55 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111644702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).