1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine

C22H37FN4O2 — CID 109476349

IUPAC1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC(CC)Oc1cccc(F)c1)NCC1CCN(CCOC)CC1
InChIInChI=1S/C22H37FN4O2/c1-4-20(29-21-8-6-7-19(23)15-21)17-26-22(24-5-2)25-16-18-9-11-27(12-10-18)13-14-28-3/h6-8,15,18,20H,4-5,9-14,16-17H2,1-3H3,(H2,24,25,26)
InChIKeyWDDUDYXKBTVQNM-UHFFFAOYSA-N
MW408.56 g/mol
LogP2.90
Rot. Bonds11

About 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine

1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine (PubChem CID 109476349) has the molecular formula C22H37FN4O2 and a molecular weight of 408.56 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine
PubChem CID109476349
Molecular FormulaC22H37FN4O2
Molecular Weight408.56 g/mol
Exact Mass408.29
IUPAC Name1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC(CC)Oc1cccc(F)c1)NCC1CCN(CCOC)CC1
InChIInChI=1S/C22H37FN4O2/c1-4-20(29-21-8-6-7-19(23)15-21)17-26-22(24-5-2)25-16-18-9-11-27(12-10-18)13-14-28-3/h6-8,15,18,20H,4-5,9-14,16-17H2,1-3H3,(H2,24,25,26)
InChIKeyWDDUDYXKBTVQNM-UHFFFAOYSA-N
XLogP2.90
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109476300
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(3-fluorophenoxy)butyl]guanidine
CID 109476305
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-methoxyethyl)guanidine
CID 109475869
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 109475755
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 109475994
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 109476156
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 109475557
1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111789507
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 109475281
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111681949
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111681721
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109475180

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine (CID 109476349) is 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine is CCN/C(=N\CC(CC)Oc1cccc(F)c1)NCC1CCN(CCOC)CC1.
What is the InChIKey of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is WDDUDYXKBTVQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37FN4O2/c1-4-20(29-21-8-6-7-19(23)15-21)17-26-22(24-5-2)25-16-18-9-11-27(12-10-18)13-14-28-3/h6-8,15,18,20H,4-5,9-14,16-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine?
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 408.56 g/mol, XLogP of 2.90, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 109476349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).