2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine

C18H25ClN4O2S — CID 111701801

IUPAC2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)NCCCCn1ccccc1=O
InChIInChI=1S/C18H25ClN4O2S/c1-2-20-18(22-13-14(24)15-8-9-16(19)26-15)21-10-4-6-12-23-11-5-3-7-17(23)25/h3,5,7-9,11,14,24H,2,4,6,10,12-13H2,1H3,(H2,20,21,22)
InChIKeyRJKIRDBACYYYEK-UHFFFAOYSA-N
MW396.94 g/mol
LogP2.63
Rot. Bonds9

About 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine

2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine (PubChem CID 111701801) has the molecular formula C18H25ClN4O2S and a molecular weight of 396.94 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
PubChem CID111701801
Molecular FormulaC18H25ClN4O2S
Molecular Weight396.94 g/mol
Exact Mass396.14
IUPAC Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)NCCCCn1ccccc1=O
InChIInChI=1S/C18H25ClN4O2S/c1-2-20-18(22-13-14(24)15-8-9-16(19)26-15)21-10-4-6-12-23-11-5-3-7-17(23)25/h3,5,7-9,11,14,24H,2,4,6,10,12-13H2,1H3,(H2,20,21,22)
InChIKeyRJKIRDBACYYYEK-UHFFFAOYSA-N
XLogP2.63
TPSA78.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 52.63
H-Bond Donors ≤ 53
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

2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 109492197
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-methylbutyl)guanidine
CID 111494994
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111502072
ethyl 7-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111701787
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 109408035
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111701803
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111502717
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111501898
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111677850
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111702553
1-ethyl-2-[(4-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111244883
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111682347

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine (CID 111701801) is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine is CCN/C(=N\CC(O)c1ccc(Cl)s1)NCCCCn1ccccc1=O.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The InChIKey is RJKIRDBACYYYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2S/c1-2-20-18(22-13-14(24)15-8-9-16(19)26-15)21-10-4-6-12-23-11-5-3-7-17(23)25/h3,5,7-9,11,14,24H,2,4,6,10,12-13H2,1H3,(H2,20,21,22).
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine has a molecular weight of 396.94 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine is sourced from PubChem (CID 111701801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).