1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

C18H25IN4O — CID 110969435

IUPAC1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C18H24N4O.HI/c1-3-19-18(22-14-16-6-4-5-12-20-16)21-13-11-15-7-9-17(23-2)10-8-15;/h4-10,12H,3,11,13-14H2,1-2H3,(H2,19,21,22);1H
InChIKeyPGWGUBPQSSZITB-UHFFFAOYSA-N
MW440.33 g/mol
LogP3.01
Rot. Bonds7

About 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110969435) has the molecular formula C18H25IN4O and a molecular weight of 440.33 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110969435
Molecular FormulaC18H25IN4O
Molecular Weight440.33 g/mol
Exact Mass440.11
IUPAC Name1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C18H24N4O.HI/c1-3-19-18(22-14-16-6-4-5-12-20-16)21-13-11-15-7-9-17(23-2)10-8-15;/h4-10,12H,3,11,13-14H2,1-2H3,(H2,19,21,22);1H
InChIKeyPGWGUBPQSSZITB-UHFFFAOYSA-N
XLogP3.01
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 53.01
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-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111169429
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110971307
2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111493945
1-ethyl-3-(2-phenylethyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111135382
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111170484
N-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110968150
2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528
1-ethyl-3-[2-(4-methoxyphenoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 111547547
1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969157
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170036
1-ethyl-3-[3-(3-methoxyphenoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790373
1-ethyl-3-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110969435) is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccn1)NCCc1ccc(OC)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is PGWGUBPQSSZITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O.HI/c1-3-19-18(22-14-16-6-4-5-12-20-16)21-13-11-15-7-9-17(23-2)10-8-15;/h4-10,12H,3,11,13-14H2,1-2H3,(H2,19,21,22);1H.
What are the key properties of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 440.33 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110969435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).