1-hexyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide

C20H29IN4O — CID 111079758

IUPAC1-hexyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/Cc1ccc(Cn2ccccc2=O)cc1.I
InChIInChI=1S/C20H28N4O.HI/c1-2-3-4-6-13-22-20(21)23-15-17-9-11-18(12-10-17)16-24-14-7-5-8-19(24)25;/h5,7-12,14H,2-4,6,13,15-16H2,1H3,(H3,21,22,23);1H
InChIKeyWBCXITVPYRJPCT-UHFFFAOYSA-N
MW468.38 g/mol
LogP3.50
Rot. Bonds9

About 1-hexyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide

1-hexyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111079758) has the molecular formula C20H29IN4O and a molecular weight of 468.38 g/mol. Its IUPAC name is 1-hexyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-hexyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111079758
Molecular FormulaC20H29IN4O
Molecular Weight468.38 g/mol
Exact Mass468.14
IUPAC Name1-hexyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/Cc1ccc(Cn2ccccc2=O)cc1.I
InChIInChI=1S/C20H28N4O.HI/c1-2-3-4-6-13-22-20(21)23-15-17-9-11-18(12-10-17)16-24-14-7-5-8-19(24)25;/h5,7-12,14H,2-4,6,13,15-16H2,1H3,(H3,21,22,23);1H
InChIKeyWBCXITVPYRJPCT-UHFFFAOYSA-N
XLogP3.50
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 53.50
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'}

Analyze 1-hexyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]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

Related Compounds

1-butyl-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111150075
2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-octylguanidine
CID 111803739
1,1-diethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111079756
1-hexyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111064081
2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide
CID 111064821
1-butyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036349
N-[2-[[N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927925
1-hexyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111031643
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394502
2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine
CID 111033144
2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine
CID 155530379
2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine
CID 12991061

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-hexyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111079758) is 1-hexyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-hexyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-hexyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide is CCCCCCN/C(N)=N/Cc1ccc(Cn2ccccc2=O)cc1.I.
What is the InChIKey of 1-hexyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WBCXITVPYRJPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O.HI/c1-2-3-4-6-13-22-20(21)23-15-17-9-11-18(12-10-17)16-24-14-7-5-8-19(24)25;/h5,7-12,14H,2-4,6,13,15-16H2,1H3,(H3,21,22,23);1H.
What are the key properties of 1-hexyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-hexyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 468.38 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111079758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).