1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine

C21H29ClN4O — CID 111197368

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1c(C)cccc1=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN4O/c1-3-23-21(25-15-13-18-9-11-19(22)12-10-18)24-14-4-5-16-26-17(2)7-6-8-20(26)27/h6-12H,3-5,13-16H2,1-2H3,(H2,23,24,25)
InChIKeyWAXRDKURBNAWML-UHFFFAOYSA-N
MW388.94 g/mol
LogP3.39
Rot. Bonds9

About 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine

1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine (PubChem CID 111197368) has the molecular formula C21H29ClN4O and a molecular weight of 388.94 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
PubChem CID111197368
Molecular FormulaC21H29ClN4O
Molecular Weight388.94 g/mol
Exact Mass388.20
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1c(C)cccc1=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN4O/c1-3-23-21(25-15-13-18-9-11-19(22)12-10-18)24-14-4-5-16-26-17(2)7-6-8-20(26)27/h6-12H,3-5,13-16H2,1-2H3,(H2,23,24,25)
InChIKeyWAXRDKURBNAWML-UHFFFAOYSA-N
XLogP3.39
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 53.39
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-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111170322
1-butyl-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111150897
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111197016
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111379413
1-tert-butyl-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 110966125
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111665824
1-ethyl-3-heptan-2-yl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111195984
ethyl 4-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide
CID 111197049
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 109492816
1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901366
1-cyclopentyl-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 110991538
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(5-methoxypentyl)guanidine
CID 111197170

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine (CID 111197368) is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine is CCN/C(=N\CCCCn1c(C)cccc1=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine?
The InChIKey is WAXRDKURBNAWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O/c1-3-23-21(25-15-13-18-9-11-19(22)12-10-18)24-14-4-5-16-26-17(2)7-6-8-20(26)27/h6-12H,3-5,13-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine?
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine has a molecular weight of 388.94 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine is sourced from PubChem (CID 111197368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).