2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

C19H35IN4O — CID 109404644

IUPAC2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC(OCC)C(C)C)NCCc1ccncc1C.I
InChIInChI=1S/C19H34N4O.HI/c1-6-21-19(23-13-10-18(15(3)4)24-7-2)22-12-9-17-8-11-20-14-16(17)5;/h8,11,14-15,18H,6-7,9-10,12-13H2,1-5H3,(H2,21,22,23);1H
InChIKeyYQARKXHOKJYQSP-UHFFFAOYSA-N
MW462.42 g/mol
LogP3.56
Rot. Bonds10

About 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (PubChem CID 109404644) has the molecular formula C19H35IN4O and a molecular weight of 462.42 g/mol. Its IUPAC name is 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
PubChem CID109404644
Molecular FormulaC19H35IN4O
Molecular Weight462.42 g/mol
Exact Mass462.19
IUPAC Name2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC(OCC)C(C)C)NCCc1ccncc1C.I
InChIInChI=1S/C19H34N4O.HI/c1-6-21-19(23-13-10-18(15(3)4)24-7-2)22-12-9-17-8-11-20-14-16(17)5;/h8,11,14-15,18H,6-7,9-10,12-13H2,1-5H3,(H2,21,22,23);1H
InChIKeyYQARKXHOKJYQSP-UHFFFAOYSA-N
XLogP3.56
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.56
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-methylpropyl)-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109401423
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109401838
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-(2-phenylpropyl)guanidine
CID 109402589
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109404418
2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111718386
2-(3-cyclopentylpropyl)-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109407164
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 109406808
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111718117
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109400928
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 109403801
tert-butyl N-[2-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 109406910
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404435

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (CID 109404644) is 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCC(OCC)C(C)C)NCCc1ccncc1C.I.
What is the InChIKey of 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The InChIKey is YQARKXHOKJYQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O.HI/c1-6-21-19(23-13-10-18(15(3)4)24-7-2)22-12-9-17-8-11-20-14-16(17)5;/h8,11,14-15,18H,6-7,9-10,12-13H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide has a molecular weight of 462.42 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109404644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).