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

C21H29FIN3O2 — CID 111307935

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C21H28FN3O2.HI/c1-5-23-21(25(2)15-17-6-9-18(22)10-7-17)24-13-12-16-8-11-19(26-3)20(14-16)27-4;/h6-11,14H,5,12-13,15H2,1-4H3,(H,23,24);1H
InChIKeySEZDJRZHCHYIIP-UHFFFAOYSA-N
MW501.38 g/mol
LogP4.10
Rot. Bonds8

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

2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide (PubChem CID 111307935) has the molecular formula C21H29FIN3O2 and a molecular weight of 501.38 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
PubChem CID111307935
Molecular FormulaC21H29FIN3O2
Molecular Weight501.38 g/mol
Exact Mass501.13
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C21H28FN3O2.HI/c1-5-23-21(25(2)15-17-6-9-18(22)10-7-17)24-13-12-16-8-11-19(26-3)20(14-16)27-4;/h6-11,14H,5,12-13,15H2,1-4H3,(H,23,24);1H
InChIKeySEZDJRZHCHYIIP-UHFFFAOYSA-N
XLogP4.10
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.38
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111306643
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methylguanidine
CID 111241733
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111307457
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-1-methylguanidine
CID 111241321
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111307206
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111307415
2-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111241923
3-ethyl-1-[(4-fluorophenyl)methyl]-2-(5-methoxypentyl)-1-methylguanidine
CID 111307732
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine
CID 111241383
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[3-(2-methoxyethoxy)propyl]-1-methylguanidine;hydroiodide
CID 111306903
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111288854
N-[2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111306635

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide (CID 111307935) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\CCc1ccc(OC)c(OC)c1)N(C)Cc1ccc(F)cc1.I.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide?
The InChIKey is SEZDJRZHCHYIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2.HI/c1-5-23-21(25(2)15-17-6-9-18(22)10-7-17)24-13-12-16-8-11-19(26-3)20(14-16)27-4;/h6-11,14H,5,12-13,15H2,1-4H3,(H,23,24);1H.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide?
2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide has a molecular weight of 501.38 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111307935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).