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

C20H34FN5O3S — CID 111311656

IUPAC1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
SMILESCCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)NCCCNS(=O)(=O)CC
InChIInChI=1S/C20H34FN5O3S/c1-3-22-20(23-10-5-11-25-30(27,28)4-2)24-16-19(26-12-14-29-15-13-26)17-6-8-18(21)9-7-17/h6-9,19,25H,3-5,10-16H2,1-2H3,(H2,22,23,24)
InChIKeyZORVQYVEPQWPKK-UHFFFAOYSA-N
MW443.59 g/mol
LogP1.08
Rot. Bonds11

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

1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine (PubChem CID 111311656) has the molecular formula C20H34FN5O3S and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
PubChem CID111311656
Molecular FormulaC20H34FN5O3S
Molecular Weight443.59 g/mol
Exact Mass443.24
IUPAC Name1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
SMILESCCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)NCCCNS(=O)(=O)CC
InChIInChI=1S/C20H34FN5O3S/c1-3-22-20(23-10-5-11-25-30(27,28)4-2)24-16-19(26-12-14-29-15-13-26)17-6-8-18(21)9-7-17/h6-9,19,25H,3-5,10-16H2,1-2H3,(H2,22,23,24)
InChIKeyZORVQYVEPQWPKK-UHFFFAOYSA-N
XLogP1.08
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 51.08
H-Bond Donors ≤ 53
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-3-[3-(methanesulfonamido)propyl]-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111309472
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-(5-methoxypentyl)guanidine
CID 111312546
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111311983
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111312662
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-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111312414
1-tert-butyl-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 110966215
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-(3-hydroxyphenyl)ethyl]guanidine
CID 111312182

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine (CID 111311656) is 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine is CCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)NCCCNS(=O)(=O)CC.
What is the InChIKey of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine?
The InChIKey is ZORVQYVEPQWPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FN5O3S/c1-3-22-20(23-10-5-11-25-30(27,28)4-2)24-16-19(26-12-14-29-15-13-26)17-6-8-18(21)9-7-17/h6-9,19,25H,3-5,10-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine?
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine has a molecular weight of 443.59 g/mol, XLogP of 1.08, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine is sourced from PubChem (CID 111311656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).