2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine

C21H28Cl2N4O — CID 111720297

IUPAC2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESCCN/C(=N\CCCc1ccc(Cl)cc1Cl)NCCCCn1ccccc1=O
InChIInChI=1S/C21H28Cl2N4O/c1-2-24-21(25-12-4-6-15-27-14-5-3-9-20(27)28)26-13-7-8-17-10-11-18(22)16-19(17)23/h3,5,9-11,14,16H,2,4,6-8,12-13,15H2,1H3,(H2,24,25,26)
InChIKeyWUVHQKRVHXQBTR-UHFFFAOYSA-N
MW423.39 g/mol
LogP4.12
Rot. Bonds10

About 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine

2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine (PubChem CID 111720297) has the molecular formula C21H28Cl2N4O and a molecular weight of 423.39 g/mol. Its IUPAC name is 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine.

Molecular Properties

Compound Name2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
PubChem CID111720297
Molecular FormulaC21H28Cl2N4O
Molecular Weight423.39 g/mol
Exact Mass422.16
IUPAC Name2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESCCN/C(=N\CCCc1ccc(Cl)cc1Cl)NCCCCn1ccccc1=O
InChIInChI=1S/C21H28Cl2N4O/c1-2-24-21(25-12-4-6-15-27-14-5-3-9-20(27)28)26-13-7-8-17-10-11-18(22)16-19(17)23/h3,5,9-11,14,16H,2,4,6-8,12-13,15H2,1H3,(H2,24,25,26)
InChIKeyWUVHQKRVHXQBTR-UHFFFAOYSA-N
XLogP4.12
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 54.12
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'}

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111197016
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111199683
N-[2-[[N'-[3-(2,4-dichlorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111720291
2-(3-ethoxypropyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111224153
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 109492197
2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
CID 111720229
2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111720395
2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111720294
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111854433
1-ethyl-2-[(4-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111244883
N,N-diethyl-3-[[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111942326
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111878087

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The IUPAC name of 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine (CID 111720297) is 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine.
What is the SMILES notation for 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The canonical SMILES for 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine is CCN/C(=N\CCCc1ccc(Cl)cc1Cl)NCCCCn1ccccc1=O.
What is the InChIKey of 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The InChIKey is WUVHQKRVHXQBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N4O/c1-2-24-21(25-12-4-6-15-27-14-5-3-9-20(27)28)26-13-7-8-17-10-11-18(22)16-19(17)23/h3,5,9-11,14,16H,2,4,6-8,12-13,15H2,1H3,(H2,24,25,26).
What are the key properties of 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine has a molecular weight of 423.39 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine is sourced from PubChem (CID 111720297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).