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

C19H31IN4O — CID 111208679

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCn1ccccc1=O)NCCC1=CCCCC1.I
InChIInChI=1S/C19H30N4O.HI/c1-20-19(22-14-12-17-9-3-2-4-10-17)21-13-6-8-16-23-15-7-5-11-18(23)24;/h5,7,9,11,15H,2-4,6,8,10,12-14,16H2,1H3,(H2,20,21,22);1H
InChIKeyVOLLHZYWADHANW-UHFFFAOYSA-N
MW458.39 g/mol
LogP3.30
Rot. Bonds8

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

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (PubChem CID 111208679) has the molecular formula C19H31IN4O and a molecular weight of 458.39 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
PubChem CID111208679
Molecular FormulaC19H31IN4O
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCn1ccccc1=O)NCCC1=CCCCC1.I
InChIInChI=1S/C19H30N4O.HI/c1-20-19(22-14-12-17-9-3-2-4-10-17)21-13-6-8-16-23-15-7-5-11-18(23)24;/h5,7,9,11,15H,2-4,6,8,10,12-14,16H2,1H3,(H2,20,21,22);1H
InChIKeyVOLLHZYWADHANW-UHFFFAOYSA-N
XLogP3.30
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 53.30
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (CID 111208679) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is C/N=C(/NCCCCn1ccccc1=O)NCCC1=CCCCC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The InChIKey is VOLLHZYWADHANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.HI/c1-20-19(22-14-12-17-9-3-2-4-10-17)21-13-6-8-16-23-15-7-5-11-18(23)24;/h5,7,9,11,15H,2-4,6,8,10,12-14,16H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 3.30, 8 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]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111208679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).