2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C20H29FIN5 — CID 111192733

IUPAC2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(F)cc1)N(C)C)NCCc1ccccn1.I
InChIInChI=1S/C20H28FN5.HI/c1-4-22-20(24-14-12-18-7-5-6-13-23-18)25-15-19(26(2)3)16-8-10-17(21)11-9-16;/h5-11,13,19H,4,12,14-15H2,1-3H3,(H2,22,24,25);1H
InChIKeyHGSBDGYSXOROIV-UHFFFAOYSA-N
MW485.39 g/mol
LogP3.24
Rot. Bonds8

About 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111192733) has the molecular formula C20H29FIN5 and a molecular weight of 485.39 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111192733
Molecular FormulaC20H29FIN5
Molecular Weight485.39 g/mol
Exact Mass485.15
IUPAC Name2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(F)cc1)N(C)C)NCCc1ccccn1.I
InChIInChI=1S/C20H28FN5.HI/c1-4-22-20(24-14-12-18-7-5-6-13-23-18)25-15-19(26(2)3)16-8-10-17(21)11-9-16;/h5-11,13,19H,4,12,14-15H2,1-3H3,(H2,22,24,25);1H
InChIKeyHGSBDGYSXOROIV-UHFFFAOYSA-N
XLogP3.24
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
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

1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111713844
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193365
2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111500304
1-ethyl-2-[2-(4-methylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111621510
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111345519
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111191404
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
2-[2-(dimethylamino)-2-phenylethyl]-1,3-diethylguanidine;hydroiodide
CID 110924919
1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192909
1-ethyl-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191741
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111123891
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193324

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111192733) is 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(F)cc1)N(C)C)NCCc1ccccn1.I.
What is the InChIKey of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is HGSBDGYSXOROIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5.HI/c1-4-22-20(24-14-12-18-7-5-6-13-23-18)25-15-19(26(2)3)16-8-10-17(21)11-9-16;/h5-11,13,19H,4,12,14-15H2,1-3H3,(H2,22,24,25);1H.
What are the key properties of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 485.39 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111192733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).