1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C20H43IN4O2 — CID 111693393

IUPAC1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCCCOCCOCCN/C(=N/CCCN1CCCC(C)C1)NCC.I
InChIInChI=1S/C20H42N4O2.HI/c1-4-6-14-25-16-17-26-15-11-23-20(21-5-2)22-10-8-13-24-12-7-9-19(3)18-24;/h19H,4-18H2,1-3H3,(H2,21,22,23);1H
InChIKeyUVUKXGXOXFNZTH-UHFFFAOYSA-N
MW498.49 g/mol
LogP3.11
Rot. Bonds14

About 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111693393) has the molecular formula C20H43IN4O2 and a molecular weight of 498.49 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111693393
Molecular FormulaC20H43IN4O2
Molecular Weight498.49 g/mol
Exact Mass498.24
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCCCOCCOCCN/C(=N/CCCN1CCCC(C)C1)NCC.I
InChIInChI=1S/C20H42N4O2.HI/c1-4-6-14-25-16-17-26-15-11-23-20(21-5-2)22-10-8-13-24-12-7-9-19(3)18-24;/h19H,4-18H2,1-3H3,(H2,21,22,23);1H
InChIKeyUVUKXGXOXFNZTH-UHFFFAOYSA-N
XLogP3.11
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butyl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111151127
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 111494360
N-[2-[[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111926958
1-butan-2-yl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110943569
1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628117
1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643949
1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110964986
1-(3-butoxypropyl)-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111239372
1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925529
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111652568
1-(2-butoxyethyl)-3-ethyl-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188770
1-ethyl-3-(3-methylbutan-2-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111000757

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111693393) is 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is CCCCOCCOCCN/C(=N/CCCN1CCCC(C)C1)NCC.I.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is UVUKXGXOXFNZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N4O2.HI/c1-4-6-14-25-16-17-26-15-11-23-20(21-5-2)22-10-8-13-24-12-7-9-19(3)18-24;/h19H,4-18H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 498.49 g/mol, XLogP of 3.11, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111693393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).