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

C21H29FN4O3 — CID 111312416

IUPAC1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
SMILESCCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)NCC(O)c1ccco1
InChIInChI=1S/C21H29FN4O3/c1-2-23-21(25-15-19(27)20-4-3-11-29-20)24-14-18(26-9-12-28-13-10-26)16-5-7-17(22)8-6-16/h3-8,11,18-19,27H,2,9-10,12-15H2,1H3,(H2,23,24,25)
InChIKeyMARKTKLPWDZYFW-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.08
Rot. Bonds8

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

1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine (PubChem CID 111312416) has the molecular formula C21H29FN4O3 and a molecular weight of 404.49 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
PubChem CID111312416
Molecular FormulaC21H29FN4O3
Molecular Weight404.49 g/mol
Exact Mass404.22
IUPAC Name1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
SMILESCCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)NCC(O)c1ccco1
InChIInChI=1S/C21H29FN4O3/c1-2-23-21(25-15-19(27)20-4-3-11-29-20)24-14-18(26-9-12-28-13-10-26)16-5-7-17(22)8-6-16/h3-8,11,18-19,27H,2,9-10,12-15H2,1H3,(H2,23,24,25)
InChIKeyMARKTKLPWDZYFW-UHFFFAOYSA-N
XLogP2.08
TPSA82.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine
CID 111312586
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111312585
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111312025
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(3-methylbutyl)guanidine
CID 110978529
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine
CID 111312182
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111515196
1-tert-butyl-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 110966215
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111312662
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111998699
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111322883
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-(2-morpholin-4-ylpropyl)guanidine
CID 111007155
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111008205

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine (CID 111312416) is 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine is CCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)NCC(O)c1ccco1.
What is the InChIKey of 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine?
The InChIKey is MARKTKLPWDZYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O3/c1-2-23-21(25-15-19(27)20-4-3-11-29-20)24-14-18(26-9-12-28-13-10-26)16-5-7-17(22)8-6-16/h3-8,11,18-19,27H,2,9-10,12-15H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine?
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine has a molecular weight of 404.49 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine is sourced from PubChem (CID 111312416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).