1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C21H29F2IN4O2S — CID 111783892

IUPAC1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCOc1ccc(F)cc1F.I
InChIInChI=1S/C21H28F2N4O2S.HI/c1-2-24-21(25-7-10-29-19-6-5-16(22)14-17(19)23)26-15-18(20-4-3-13-30-20)27-8-11-28-12-9-27;/h3-6,13-14,18H,2,7-12,15H2,1H3,(H2,24,25,26);1H
InChIKeyJIOLKOOALSNXPD-UHFFFAOYSA-N
MW566.46 g/mol
LogP3.65
Rot. Bonds9

About 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111783892) has the molecular formula C21H29F2IN4O2S and a molecular weight of 566.46 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111783892
Molecular FormulaC21H29F2IN4O2S
Molecular Weight566.46 g/mol
Exact Mass566.10
IUPAC Name1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCOc1ccc(F)cc1F.I
InChIInChI=1S/C21H28F2N4O2S.HI/c1-2-24-21(25-7-10-29-19-6-5-16(22)14-17(19)23)26-15-18(20-4-3-13-30-20)27-8-11-28-12-9-27;/h3-6,13-14,18H,2,7-12,15H2,1H3,(H2,24,25,26);1H
InChIKeyJIOLKOOALSNXPD-UHFFFAOYSA-N
XLogP3.65
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.46
LogP ≤ 53.65
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111228851
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283481
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-phenoxypropyl)guanidine
CID 111283759
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284704
methyl 3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111284666
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284849
1-(4-ethoxybutyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283697
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-sulfamoylethyl)guanidine
CID 111284759
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111246993
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284536
3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111284436
3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111284392

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111783892) is 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCOc1ccc(F)cc1F.I.
What is the InChIKey of 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is JIOLKOOALSNXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4O2S.HI/c1-2-24-21(25-7-10-29-19-6-5-16(22)14-17(19)23)26-15-18(20-4-3-13-30-20)27-8-11-28-12-9-27;/h3-6,13-14,18H,2,7-12,15H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 566.46 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111783892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).