1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

C20H33IN4O — CID 111209269

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCn1ccccc1=O)NCCC1=CCCCC1.I
InChIInChI=1S/C20H32N4O.HI/c1-2-21-20(23-15-13-18-10-4-3-5-11-18)22-14-7-9-17-24-16-8-6-12-19(24)25;/h6,8,10,12,16H,2-5,7,9,11,13-15,17H2,1H3,(H2,21,22,23);1H
InChIKeyBVFPXBJVCWFKPV-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.69
Rot. Bonds9

About 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (PubChem CID 111209269) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
PubChem CID111209269
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCn1ccccc1=O)NCCC1=CCCCC1.I
InChIInChI=1S/C20H32N4O.HI/c1-2-21-20(23-15-13-18-10-4-3-5-11-18)22-14-7-9-17-24-16-8-6-12-19(24)25;/h6,8,10,12,16H,2-5,7,9,11,13-15,17H2,1H3,(H2,21,22,23);1H
InChIKeyBVFPXBJVCWFKPV-UHFFFAOYSA-N
XLogP3.69
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.69
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (CID 111209269) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is CCN/C(=N\CCCCn1ccccc1=O)NCCC1=CCCCC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The InChIKey is BVFPXBJVCWFKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-2-21-20(23-15-13-18-10-4-3-5-11-18)22-14-7-9-17-24-16-8-6-12-19(24)25;/h6,8,10,12,16H,2-5,7,9,11,13-15,17H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111209269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).