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

C22H38FIN4O2 — CID 111712598

IUPAC1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCC(c1ccc(F)cc1)N1CCOCC1.I
InChIInChI=1S/C22H37FN4O2.HI/c1-3-5-18(10-13-28)16-25-22(24-4-2)26-17-21(27-11-14-29-15-12-27)19-6-8-20(23)9-7-19;/h6-9,18,21,28H,3-5,10-17H2,1-2H3,(H2,24,25,26);1H
InChIKeyDZOQUMMKTVQUCZ-UHFFFAOYSA-N
MW536.47 g/mol
LogP3.17
Rot. Bonds11

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

1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide (PubChem CID 111712598) has the molecular formula C22H38FIN4O2 and a molecular weight of 536.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
PubChem CID111712598
Molecular FormulaC22H38FIN4O2
Molecular Weight536.47 g/mol
Exact Mass536.20
IUPAC Name1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCC(c1ccc(F)cc1)N1CCOCC1.I
InChIInChI=1S/C22H37FN4O2.HI/c1-3-5-18(10-13-28)16-25-22(24-4-2)26-17-21(27-11-14-29-15-12-27)19-6-8-20(23)9-7-19;/h6-9,18,21,28H,3-5,10-17H2,1-2H3,(H2,24,25,26);1H
InChIKeyDZOQUMMKTVQUCZ-UHFFFAOYSA-N
XLogP3.17
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.47
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111312025
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111312707
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515193
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111312585
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
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-hydroxy-2-(4-methylphenyl)ethyl]guanidine
CID 111312586
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111312227
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712180
1-tert-butyl-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 110966215
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111784187

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide (CID 111712598) is 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide is CCCC(CCO)C/N=C(\NCC)NCC(c1ccc(F)cc1)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The InChIKey is DZOQUMMKTVQUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37FN4O2.HI/c1-3-5-18(10-13-28)16-25-22(24-4-2)26-17-21(27-11-14-29-15-12-27)19-6-8-20(23)9-7-19;/h6-9,18,21,28H,3-5,10-17H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide has a molecular weight of 536.47 g/mol, XLogP of 3.17, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 111712598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).