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

C21H31IN4O — CID 111199683

IUPAC1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-(3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1ccccc1)NCCCCn1ccccc1=O.I
InChIInChI=1S/C21H30N4O.HI/c1-2-22-21(24-16-10-13-19-11-4-3-5-12-19)23-15-7-9-18-25-17-8-6-14-20(25)26;/h3-6,8,11-12,14,17H,2,7,9-10,13,15-16,18H2,1H3,(H2,22,23,24);1H
InChIKeyLSYQWGKCKDBWAO-UHFFFAOYSA-N
MW482.41 g/mol
LogP3.43
Rot. Bonds10

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

1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111199683) has the molecular formula C21H31IN4O and a molecular weight of 482.41 g/mol. Its IUPAC name is 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-(3-phenylpropyl)guanidine;hydroiodide
PubChem CID111199683
Molecular FormulaC21H31IN4O
Molecular Weight482.41 g/mol
Exact Mass482.15
IUPAC Name1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-(3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1ccccc1)NCCCCn1ccccc1=O.I
InChIInChI=1S/C21H30N4O.HI/c1-2-22-21(24-16-10-13-19-11-4-3-5-12-19)23-15-7-9-18-25-17-8-6-14-20(25)26;/h3-6,8,11-12,14,17H,2,7,9-10,13,15-16,18H2,1H3,(H2,22,23,24);1H
InChIKeyLSYQWGKCKDBWAO-UHFFFAOYSA-N
XLogP3.43
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 53.43
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'}

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111197016
2-(3-ethoxypropyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111224153
2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111720297
1-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004942
N,N-diethyl-3-[[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111942326
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111613474
1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenylpropyl)guanidine
CID 111773266
1-ethyl-2-[(4-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111244883
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111878087
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111353043
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 109408035
1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111200019

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-(3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-(3-phenylpropyl)guanidine;hydroiodide (CID 111199683) is 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-(3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-(3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-(3-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCc1ccccc1)NCCCCn1ccccc1=O.I.
What is the InChIKey of 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-(3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is LSYQWGKCKDBWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O.HI/c1-2-22-21(24-16-10-13-19-11-4-3-5-12-19)23-15-7-9-18-25-17-8-6-14-20(25)26;/h3-6,8,11-12,14,17H,2,7,9-10,13,15-16,18H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-(3-phenylpropyl)guanidine;hydroiodide?
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111199683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).