2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide

C20H29FIN5O — CID 111684991

IUPAC2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C20H28FN5O.HI/c1-5-22-20(25-14-16-10-11-23-19(12-16)26(3)4)24-13-15(2)27-18-9-7-6-8-17(18)21;/h6-12,15H,5,13-14H2,1-4H3,(H2,22,24,25);1H
InChIKeyGBVDZNLLRANXGL-UHFFFAOYSA-N
MW501.39 g/mol
LogP3.43
Rot. Bonds8

About 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide

2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide (PubChem CID 111684991) has the molecular formula C20H29FIN5O and a molecular weight of 501.39 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
PubChem CID111684991
Molecular FormulaC20H29FIN5O
Molecular Weight501.39 g/mol
Exact Mass501.14
IUPAC Name2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C20H28FN5O.HI/c1-5-22-20(25-14-16-10-11-23-19(12-16)26(3)4)24-13-15(2)27-18-9-7-6-8-17(18)21;/h6-12,15H,5,13-14H2,1-4H3,(H2,22,24,25);1H
InChIKeyGBVDZNLLRANXGL-UHFFFAOYSA-N
XLogP3.43
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.39
LogP ≤ 53.43
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

1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111684559
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179400
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111361184
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine
CID 111342213
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111682923
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111684515
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111684319
3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111684541
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408044
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111684316
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111683906
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491058

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide (CID 111684991) is 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(N(C)C)c1)NCC(C)Oc1ccccc1F.I.
What is the InChIKey of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide?
The InChIKey is GBVDZNLLRANXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O.HI/c1-5-22-20(25-14-16-10-11-23-19(12-16)26(3)4)24-13-15(2)27-18-9-7-6-8-17(18)21;/h6-12,15H,5,13-14H2,1-4H3,(H2,22,24,25);1H.
What are the key properties of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide?
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide has a molecular weight of 501.39 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111684991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).