2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide

C22H32FIN4O2 — CID 111879154

IUPAC2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCC(c1cccc(F)c1)N(C)C.I
InChIInChI=1S/C22H31FN4O2.HI/c1-6-24-22(25-14-17-10-11-19(28-4)13-21(17)29-5)26-15-20(27(2)3)16-8-7-9-18(23)12-16;/h7-13,20H,6,14-15H2,1-5H3,(H2,24,25,26);1H
InChIKeyYICSVFKIXFTKEU-UHFFFAOYSA-N
MW530.43 g/mol
LogP3.82
Rot. Bonds9

About 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide

2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111879154) has the molecular formula C22H32FIN4O2 and a molecular weight of 530.43 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111879154
Molecular FormulaC22H32FIN4O2
Molecular Weight530.43 g/mol
Exact Mass530.16
IUPAC Name2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCC(c1cccc(F)c1)N(C)C.I
InChIInChI=1S/C22H31FN4O2.HI/c1-6-24-22(25-14-17-10-11-19(28-4)13-21(17)29-5)26-15-20(27(2)3)16-8-7-9-18(23)12-16;/h7-13,20H,6,14-15H2,1-5H3,(H2,24,25,26);1H
InChIKeyYICSVFKIXFTKEU-UHFFFAOYSA-N
XLogP3.82
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.43
LogP ≤ 53.82
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-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide
CID 111879692
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111878061
2-[(2,5-difluorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111903530
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180530
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178403
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938328
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111311949
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249591
2-[(2,5-difluorophenyl)methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111903495
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524447
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418370
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111989142

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide (CID 111879154) is 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1OC)NCC(c1cccc(F)c1)N(C)C.I.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is YICSVFKIXFTKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2.HI/c1-6-24-22(25-14-17-10-11-19(28-4)13-21(17)29-5)26-15-20(27(2)3)16-8-7-9-18(23)12-16;/h7-13,20H,6,14-15H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 530.43 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111879154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).