1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine

C21H30N4O3S — CID 111613474

IUPAC1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1ccccc1=O)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H30N4O3S/c1-3-22-21(23-14-5-7-17-25-16-6-4-8-20(25)26)24-15-13-18-9-11-19(12-10-18)29(2,27)28/h4,6,8-12,16H,3,5,7,13-15,17H2,1-2H3,(H2,22,23,24)
InChIKeyDRGUSOSVDRJCDH-UHFFFAOYSA-N
MW418.56 g/mol
LogP1.83
Rot. Bonds10

About 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine

1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine (PubChem CID 111613474) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
PubChem CID111613474
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1ccccc1=O)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H30N4O3S/c1-3-22-21(23-14-5-7-17-25-16-6-4-8-20(25)26)24-15-13-18-9-11-19(12-10-18)29(2,27)28/h4,6,8-12,16H,3,5,7,13-15,17H2,1-2H3,(H2,22,23,24)
InChIKeyDRGUSOSVDRJCDH-UHFFFAOYSA-N
XLogP1.83
TPSA92.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111613024
2-(3-anilinopropyl)-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614731
1-ethyl-2-[3-(2-fluoro-N-methylanilino)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614747
1-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613900
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
2-(3-ethoxypropyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111224153
N-benzyl-2-[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]acetamide
CID 111613414
1-ethyl-2-[(4-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111244883

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine (CID 111613474) is 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine is CCN/C(=N\CCCCn1ccccc1=O)NCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The InChIKey is DRGUSOSVDRJCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-3-22-21(23-14-5-7-17-25-16-6-4-8-20(25)26)24-15-13-18-9-11-19(12-10-18)29(2,27)28/h4,6,8-12,16H,3,5,7,13-15,17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine has a molecular weight of 418.56 g/mol, XLogP of 1.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine is sourced from PubChem (CID 111613474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).