1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine

C23H39FN4O3 — CID 111693226

IUPAC1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
SMILESCCCCOCCOCCN/C(=N/CC(c1cccc(F)c1)N1CCOCC1)NCC
InChIInChI=1S/C23H39FN4O3/c1-3-5-12-29-16-17-30-13-9-26-23(25-4-2)27-19-22(28-10-14-31-15-11-28)20-7-6-8-21(24)18-20/h6-8,18,22H,3-5,9-17,19H2,1-2H3,(H2,25,26,27)
InChIKeyFJVGECARCDOIIQ-UHFFFAOYSA-N
MW438.59 g/mol
LogP2.59
Rot. Bonds14

About 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine

1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine (PubChem CID 111693226) has the molecular formula C23H39FN4O3 and a molecular weight of 438.59 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
PubChem CID111693226
Molecular FormulaC23H39FN4O3
Molecular Weight438.59 g/mol
Exact Mass438.30
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
SMILESCCCCOCCOCCN/C(=N/CC(c1cccc(F)c1)N1CCOCC1)NCC
InChIInChI=1S/C23H39FN4O3/c1-3-5-12-29-16-17-30-13-9-26-23(25-4-2)27-19-22(28-10-14-31-15-11-28)20-7-6-8-21(24)18-20/h6-8,18,22H,3-5,9-17,19H2,1-2H3,(H2,25,26,27)
InChIKeyFJVGECARCDOIIQ-UHFFFAOYSA-N
XLogP2.59
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 52.59
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-cyclopropyl-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 110988194
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111693716
1-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340391
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111224339
1-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236076
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111311917
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 111312320
1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111224130
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111944194
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111312319
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111261663
1-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932711

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine (CID 111693226) is 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine is CCCCOCCOCCN/C(=N/CC(c1cccc(F)c1)N1CCOCC1)NCC.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine?
The InChIKey is FJVGECARCDOIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39FN4O3/c1-3-5-12-29-16-17-30-13-9-26-23(25-4-2)27-19-22(28-10-14-31-15-11-28)20-7-6-8-21(24)18-20/h6-8,18,22H,3-5,9-17,19H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine?
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine has a molecular weight of 438.59 g/mol, XLogP of 2.59, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine is sourced from PubChem (CID 111693226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).