1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide

C20H35FIN5O3S — CID 111784187

IUPAC1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)NS(C)(=O)=O)NCC(c1ccc(F)cc1)N1CCOCC1.I
InChIInChI=1S/C20H34FN5O3S.HI/c1-5-22-19(24-15-20(2,3)25-30(4,27)28)23-14-18(26-10-12-29-13-11-26)16-6-8-17(21)9-7-16;/h6-9,18,25H,5,10-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyWBCDBNNKBQRCLW-UHFFFAOYSA-N
MW571.50 g/mol
LogP1.70
Rot. Bonds9

About 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide (PubChem CID 111784187) has the molecular formula C20H35FIN5O3S and a molecular weight of 571.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
PubChem CID111784187
Molecular FormulaC20H35FIN5O3S
Molecular Weight571.50 g/mol
Exact Mass571.15
IUPAC Name1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)NS(C)(=O)=O)NCC(c1ccc(F)cc1)N1CCOCC1.I
InChIInChI=1S/C20H34FN5O3S.HI/c1-5-22-19(24-15-20(2,3)25-30(4,27)28)23-14-18(26-10-12-29-13-11-26)16-6-8-17(21)9-7-16;/h6-9,18,25H,5,10-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyWBCDBNNKBQRCLW-UHFFFAOYSA-N
XLogP1.70
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.50
LogP ≤ 51.70
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111312707
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111784145
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111515196
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111784170
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111311787
4-[[[ethylamino-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111311969
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111312227
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712598
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515193
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111606918
1-tert-butyl-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 110966215
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111635028

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide (CID 111784187) is 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)NS(C)(=O)=O)NCC(c1ccc(F)cc1)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide?
The InChIKey is WBCDBNNKBQRCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FN5O3S.HI/c1-5-22-19(24-15-20(2,3)25-30(4,27)28)23-14-18(26-10-12-29-13-11-26)16-6-8-17(21)9-7-16;/h6-9,18,25H,5,10-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide has a molecular weight of 571.50 g/mol, XLogP of 1.70, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide is sourced from PubChem (CID 111784187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).