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

C24H34FIN4O3 — CID 111311767

IUPAC2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1OC)NCC(c1ccc(F)cc1)N1CCOCC1.I
InChIInChI=1S/C24H33FN4O3.HI/c1-4-26-24(27-16-19-6-5-7-22(30-2)23(19)31-3)28-17-21(29-12-14-32-15-13-29)18-8-10-20(25)11-9-18;/h5-11,21H,4,12-17H2,1-3H3,(H2,26,27,28);1H
InChIKeyYQHAFDSMPLFCBO-UHFFFAOYSA-N
MW572.46 g/mol
LogP3.59
Rot. Bonds9

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

2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111311767) has the molecular formula C24H34FIN4O3 and a molecular weight of 572.46 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
PubChem CID111311767
Molecular FormulaC24H34FIN4O3
Molecular Weight572.46 g/mol
Exact Mass572.17
IUPAC Name2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1OC)NCC(c1ccc(F)cc1)N1CCOCC1.I
InChIInChI=1S/C24H33FN4O3.HI/c1-4-26-24(27-16-19-6-5-7-22(30-2)23(19)31-3)28-17-21(29-12-14-32-15-13-29)18-8-10-20(25)11-9-18;/h5-11,21H,4,12-17H2,1-3H3,(H2,26,27,28);1H
InChIKeyYQHAFDSMPLFCBO-UHFFFAOYSA-N
XLogP3.59
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
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-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216744
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283648
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111311949
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111291442
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111216037
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
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111312084
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111312998
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111312227
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374447
4-[[[ethylamino-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111311969

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111311767) is 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1OC)NCC(c1ccc(F)cc1)N1CCOCC1.I.
What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The InChIKey is YQHAFDSMPLFCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O3.HI/c1-4-26-24(27-16-19-6-5-7-22(30-2)23(19)31-3)28-17-21(29-12-14-32-15-13-29)18-8-10-20(25)11-9-18;/h5-11,21H,4,12-17H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 572.46 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111311767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).