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

C23H32FIN4O2 — CID 111216744

IUPAC1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCC(c1cccc(F)c1)N1CCOCC1.I
InChIInChI=1S/C23H31FN4O2.HI/c1-3-25-23(26-16-19-7-4-5-10-22(19)29-2)27-17-21(28-11-13-30-14-12-28)18-8-6-9-20(24)15-18;/h4-10,15,21H,3,11-14,16-17H2,1-2H3,(H2,25,26,27);1H
InChIKeyKTKIQKKCEMIMMD-UHFFFAOYSA-N
MW542.44 g/mol
LogP3.58
Rot. Bonds8

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

1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111216744) has the molecular formula C23H32FIN4O2 and a molecular weight of 542.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111216744
Molecular FormulaC23H32FIN4O2
Molecular Weight542.44 g/mol
Exact Mass542.16
IUPAC Name1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCC(c1cccc(F)c1)N1CCOCC1.I
InChIInChI=1S/C23H31FN4O2.HI/c1-3-25-23(26-16-19-7-4-5-10-22(19)29-2)27-17-21(28-11-13-30-14-12-28)18-8-6-9-20(24)15-18;/h4-10,15,21H,3,11-14,16-17H2,1-2H3,(H2,25,26,27);1H
InChIKeyKTKIQKKCEMIMMD-UHFFFAOYSA-N
XLogP3.58
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111311767
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111216037
1-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340391
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111876724
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111312998
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111311949
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111784170
3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282469
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283648
2-benzyl-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine
CID 110953926
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111216987
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111312084

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111216744) is 1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC)NCC(c1cccc(F)c1)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KTKIQKKCEMIMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2.HI/c1-3-25-23(26-16-19-7-4-5-10-22(19)29-2)27-17-21(28-11-13-30-14-12-28)18-8-6-9-20(24)15-18;/h4-10,15,21H,3,11-14,16-17H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 542.44 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111216744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).