1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C22H45IN4O2 — CID 111643949

IUPAC1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCOCC1)NCCCCN1CCCC(C)C1.I
InChIInChI=1S/C22H44N4O2.HI/c1-3-23-22(24-11-4-5-13-26-14-6-8-20(2)18-26)25-12-7-15-28-19-21-9-16-27-17-10-21;/h20-21H,3-19H2,1-2H3,(H2,23,24,25);1H
InChIKeyJKPAOOAXVCGXBC-UHFFFAOYSA-N
MW524.53 g/mol
LogP3.50
Rot. Bonds12

About 1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111643949) has the molecular formula C22H45IN4O2 and a molecular weight of 524.53 g/mol. Its IUPAC name is 1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111643949
Molecular FormulaC22H45IN4O2
Molecular Weight524.53 g/mol
Exact Mass524.26
IUPAC Name1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCOCC1)NCCCCN1CCCC(C)C1.I
InChIInChI=1S/C22H44N4O2.HI/c1-3-23-22(24-11-4-5-13-26-14-6-8-20(2)18-26)25-12-7-15-28-19-21-9-16-27-17-10-21;/h20-21H,3-19H2,1-2H3,(H2,23,24,25);1H
InChIKeyJKPAOOAXVCGXBC-UHFFFAOYSA-N
XLogP3.50
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.53
LogP ≤ 53.50
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'}

Analyze 1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide with MolForge

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Related Compounds

1-[4-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111643513
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642986
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111393165
1-butyl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111151127
1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628117
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643464
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111693393
1-ethyl-3-(5-methoxypentyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642674
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111393169
1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188128
1-ethyl-3-(2-methoxyethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643487
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644681

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111643949) is 1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCOCC1)NCCCCN1CCCC(C)C1.I.
What is the InChIKey of 1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is JKPAOOAXVCGXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O2.HI/c1-3-23-22(24-11-4-5-13-26-14-6-8-20(2)18-26)25-12-7-15-28-19-21-9-16-27-17-10-21;/h20-21H,3-19H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 524.53 g/mol, XLogP of 3.50, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111643949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).