2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine

C22H31FN4O3 — CID 111542132

IUPAC2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine
SMILESCOCCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)NCCc1ccco1
InChIInChI=1S/C22H31FN4O3/c1-28-14-10-25-22(24-9-8-20-3-2-13-30-20)26-17-21(27-11-15-29-16-12-27)18-4-6-19(23)7-5-18/h2-7,13,21H,8-12,14-17H2,1H3,(H2,24,25,26)
InChIKeyREMSGJZWNMSCSK-UHFFFAOYSA-N
MW418.51 g/mol
LogP2.22
Rot. Bonds10

About 2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine

2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine (PubChem CID 111542132) has the molecular formula C22H31FN4O3 and a molecular weight of 418.51 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine
PubChem CID111542132
Molecular FormulaC22H31FN4O3
Molecular Weight418.51 g/mol
Exact Mass418.24
IUPAC Name2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine
SMILESCOCCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)NCCc1ccco1
InChIInChI=1S/C22H31FN4O3/c1-28-14-10-25-22(24-9-8-20-3-2-13-30-20)26-17-21(27-11-15-29-16-12-27)18-4-6-19(23)7-5-18/h2-7,13,21H,8-12,14-17H2,1H3,(H2,24,25,26)
InChIKeyREMSGJZWNMSCSK-UHFFFAOYSA-N
XLogP2.22
TPSA71.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 52.22
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-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111542106
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111541908
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111356299
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(5-methoxypentyl)guanidine
CID 111312546
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 111312320
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-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111312021
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111312319
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111312416
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111312025
1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-phenylethyl)-3-(2-methoxyethyl)guanidine
CID 111981615
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111751550

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine?
The IUPAC name of 2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine (CID 111542132) is 2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine is COCCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)NCCc1ccco1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine?
The InChIKey is REMSGJZWNMSCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O3/c1-28-14-10-25-22(24-9-8-20-3-2-13-30-20)26-17-21(27-11-15-29-16-12-27)18-4-6-19(23)7-5-18/h2-7,13,21H,8-12,14-17H2,1H3,(H2,24,25,26).
What are the key properties of 2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine?
2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine has a molecular weight of 418.51 g/mol, XLogP of 2.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine is sourced from PubChem (CID 111542132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).