1-(4-ethoxybutyl)-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

C22H37IN4O2 — CID 111943938

IUPAC1-(4-ethoxybutyl)-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)NCCCCOCC.I
InChIInChI=1S/C22H36N4O2.HI/c1-3-23-22(24-14-6-9-17-28-4-2)25-18-19-10-12-20(13-11-19)21(27)26-15-7-5-8-16-26;/h10-13H,3-9,14-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyFKAOYULBZMVURI-UHFFFAOYSA-N
MW516.47 g/mol
LogP3.80
Rot. Bonds10

About 1-(4-ethoxybutyl)-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

1-(4-ethoxybutyl)-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111943938) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111943938
Molecular FormulaC22H37IN4O2
Molecular Weight516.47 g/mol
Exact Mass516.20
IUPAC Name1-(4-ethoxybutyl)-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)NCCCCOCC.I
InChIInChI=1S/C22H36N4O2.HI/c1-3-23-22(24-14-6-9-17-28-4-2)25-18-19-10-12-20(13-11-19)21(27)26-15-7-5-8-16-26;/h10-13H,3-9,14-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyFKAOYULBZMVURI-UHFFFAOYSA-N
XLogP3.80
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 53.80
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-butyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111149537
1-ethyl-3-(3-methoxypropyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 110975211
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111944125
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111971713
tert-butyl N-[3-[[N-ethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886241
4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111944584
1-ethyl-3-(2-phenylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111134128
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111650574
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111928621
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946128
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111279446
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111635426

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 111943938) is 1-(4-ethoxybutyl)-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethoxybutyl)-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)NCCCCOCC.I.
What is the InChIKey of 1-(4-ethoxybutyl)-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FKAOYULBZMVURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-3-23-22(24-14-6-9-17-28-4-2)25-18-19-10-12-20(13-11-19)21(27)26-15-7-5-8-16-26;/h10-13H,3-9,14-18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-(4-ethoxybutyl)-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
1-(4-ethoxybutyl)-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111943938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).