1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide

C21H36IN5O2 — CID 111945462

IUPAC1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)NCCCCOCC.I
InChIInChI=1S/C21H35N5O2.HI/c1-3-22-21(23-12-8-9-17-28-4-2)24-18-20(27)26-15-13-25(14-16-26)19-10-6-5-7-11-19;/h5-7,10-11H,3-4,8-9,12-18H2,1-2H3,(H2,22,23,24);1H
InChIKeyLRHIMDDFCDZFNY-UHFFFAOYSA-N
MW517.46 g/mol
LogP2.33
Rot. Bonds10

About 1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide

1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111945462) has the molecular formula C21H36IN5O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111945462
Molecular FormulaC21H36IN5O2
Molecular Weight517.46 g/mol
Exact Mass517.19
IUPAC Name1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)NCCCCOCC.I
InChIInChI=1S/C21H35N5O2.HI/c1-3-22-21(23-12-8-9-17-28-4-2)24-18-20(27)26-15-13-25(14-16-26)19-10-6-5-7-11-19;/h5-7,10-11H,3-4,8-9,12-18H2,1-2H3,(H2,22,23,24);1H
InChIKeyLRHIMDDFCDZFNY-UHFFFAOYSA-N
XLogP2.33
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 52.33
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-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111945463
1-(3-butoxypropyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111240020
1-ethyl-3-(3-methoxypropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 110974660
1,3-diethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110917320
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111651125
tert-butyl N-[2-[[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883727
1-ethyl-3-(2-methylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111178687
1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine
CID 110981133
2-[[ethylamino-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111365357
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945787
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627877
2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110953399

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide (CID 111945462) is 1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)NCCCCOCC.I.
What is the InChIKey of 1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is LRHIMDDFCDZFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2.HI/c1-3-22-21(23-12-8-9-17-28-4-2)24-18-20(27)26-15-13-25(14-16-26)19-10-6-5-7-11-19;/h5-7,10-11H,3-4,8-9,12-18H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 2.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111945462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).