1-ethyl-3-[2-(2-phenylphenoxy)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

C23H27IN4O — CID 110968513

IUPAC1-ethyl-3-[2-(2-phenylphenoxy)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCOc1ccccc1-c1ccccc1.I
InChIInChI=1S/C23H26N4O.HI/c1-2-24-23(27-18-20-12-8-9-15-25-20)26-16-17-28-22-14-7-6-13-21(22)19-10-4-3-5-11-19;/h3-15H,2,16-18H2,1H3,(H2,24,26,27);1H
InChIKeyNLJXTTIASZSYIC-UHFFFAOYSA-N
MW502.40 g/mol
LogP4.50
Rot. Bonds8

About 1-ethyl-3-[2-(2-phenylphenoxy)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[2-(2-phenylphenoxy)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110968513) has the molecular formula C23H27IN4O and a molecular weight of 502.40 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-phenylphenoxy)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-phenylphenoxy)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110968513
Molecular FormulaC23H27IN4O
Molecular Weight502.40 g/mol
Exact Mass502.12
IUPAC Name1-ethyl-3-[2-(2-phenylphenoxy)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCOc1ccccc1-c1ccccc1.I
InChIInChI=1S/C23H26N4O.HI/c1-2-24-23(27-18-20-12-8-9-15-25-20)26-16-17-28-22-14-7-6-13-21(22)19-10-4-3-5-11-19;/h3-15H,2,16-18H2,1H3,(H2,24,26,27);1H
InChIKeyNLJXTTIASZSYIC-UHFFFAOYSA-N
XLogP4.50
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494229
1-ethyl-2-(3-methoxypropyl)-3-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide
CID 110974096
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110968286
1-ethyl-3-(5-methoxypentyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968659
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970785
1-[2-(diethylamino)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969393
1-ethyl-3-[3-(3-methoxyphenoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790373
1-ethyl-3-pent-3-enyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111587968
1-(2-tert-butylsulfinylethyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111826235
2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194351
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969435

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-phenylphenoxy)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-phenylphenoxy)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110968513) is 1-ethyl-3-[2-(2-phenylphenoxy)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-phenylphenoxy)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-phenylphenoxy)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccn1)NCCOc1ccccc1-c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-[2-(2-phenylphenoxy)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is NLJXTTIASZSYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O.HI/c1-2-24-23(27-18-20-12-8-9-15-25-20)26-16-17-28-22-14-7-6-13-21(22)19-10-4-3-5-11-19;/h3-15H,2,16-18H2,1H3,(H2,24,26,27);1H.
What are the key properties of 1-ethyl-3-[2-(2-phenylphenoxy)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(2-phenylphenoxy)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 502.40 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-phenylphenoxy)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110968513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).