2-[2-(cyclohexen-1-yl)ethyl]-1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethylguanidine;hydroiodide

C16H28IN5O2 — CID 111828774

IUPAC2-[2-(cyclohexen-1-yl)ethyl]-1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCC1=CCCCC1)NCCN1C(=O)CNC1=O.I
InChIInChI=1S/C16H27N5O2.HI/c1-2-17-15(18-9-8-13-6-4-3-5-7-13)19-10-11-21-14(22)12-20-16(21)23;/h6H,2-5,7-12H2,1H3,(H,20,23)(H2,17,18,19);1H
InChIKeyWAROFUXVNAWKNX-UHFFFAOYSA-N
MW449.34 g/mol
LogP1.60
Rot. Bonds7

About 2-[2-(cyclohexen-1-yl)ethyl]-1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethylguanidine;hydroiodide

2-[2-(cyclohexen-1-yl)ethyl]-1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111828774) has the molecular formula C16H28IN5O2 and a molecular weight of 449.34 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethyl]-1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethyl]-1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111828774
Molecular FormulaC16H28IN5O2
Molecular Weight449.34 g/mol
Exact Mass449.13
IUPAC Name2-[2-(cyclohexen-1-yl)ethyl]-1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCC1=CCCCC1)NCCN1C(=O)CNC1=O.I
InChIInChI=1S/C16H27N5O2.HI/c1-2-17-15(18-9-8-13-6-4-3-5-7-13)19-10-11-21-14(22)12-20-16(21)23;/h6H,2-5,7-12H2,1H3,(H,20,23)(H2,17,18,19);1H
InChIKeyWAROFUXVNAWKNX-UHFFFAOYSA-N
XLogP1.60
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(cyclohexen-1-yl)ethyl]-1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethylguanidine
CID 111828775
1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111829030
2-butyl-1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111827930
1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-2-(3,3-diphenylpropyl)-3-ethylguanidine;hydroiodide
CID 111829178
1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111826339
1-tert-butyl-2-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 110965841
N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111209649
2-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine
CID 136922386
1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111209479
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111209199
1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethyl-2-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111830782
N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111208445

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethylguanidine;hydroiodide (CID 111828774) is 2-[2-(cyclohexen-1-yl)ethyl]-1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethyl]-1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethyl]-1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCC1=CCCCC1)NCCN1C(=O)CNC1=O.I.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethyl]-1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is WAROFUXVNAWKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2.HI/c1-2-17-15(18-9-8-13-6-4-3-5-7-13)19-10-11-21-14(22)12-20-16(21)23;/h6H,2-5,7-12H2,1H3,(H,20,23)(H2,17,18,19);1H.
What are the key properties of 2-[2-(cyclohexen-1-yl)ethyl]-1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethylguanidine;hydroiodide?
2-[2-(cyclohexen-1-yl)ethyl]-1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 449.34 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethyl]-1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111828774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).