2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine

C21H28Cl2N4O2 — CID 109492816

IUPAC2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
SMILESCCN/C(=N\CC(O)c1cc(Cl)cc(Cl)c1)NCCCCn1c(C)cccc1=O
InChIInChI=1S/C21H28Cl2N4O2/c1-3-24-21(26-14-19(28)16-11-17(22)13-18(23)12-16)25-9-4-5-10-27-15(2)7-6-8-20(27)29/h6-8,11-13,19,28H,3-5,9-10,14H2,1-2H3,(H2,24,25,26)
InChIKeyKGIRYWWSFDEPJP-UHFFFAOYSA-N
MW439.39 g/mol
LogP3.53
Rot. Bonds9

About 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine

2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine (PubChem CID 109492816) has the molecular formula C21H28Cl2N4O2 and a molecular weight of 439.39 g/mol. Its IUPAC name is 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine.

Molecular Properties

Compound Name2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
PubChem CID109492816
Molecular FormulaC21H28Cl2N4O2
Molecular Weight439.39 g/mol
Exact Mass438.16
IUPAC Name2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
SMILESCCN/C(=N\CC(O)c1cc(Cl)cc(Cl)c1)NCCCCn1c(C)cccc1=O
InChIInChI=1S/C21H28Cl2N4O2/c1-3-24-21(26-14-19(28)16-11-17(22)13-18(23)12-16)25-9-4-5-10-27-15(2)7-6-8-20(27)29/h6-8,11-13,19,28H,3-5,9-10,14H2,1-2H3,(H2,24,25,26)
InChIKeyKGIRYWWSFDEPJP-UHFFFAOYSA-N
XLogP3.53
TPSA78.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 109411054
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109492802
1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901366
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111665824
1-butyl-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111150897
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111683544
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111197368
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 109492554
3-[[N'-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide
CID 109492351
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 109418553
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide
CID 109492306

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine?
The IUPAC name of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine (CID 109492816) is 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine.
What is the SMILES notation for 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine?
The canonical SMILES for 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine is CCN/C(=N\CC(O)c1cc(Cl)cc(Cl)c1)NCCCCn1c(C)cccc1=O.
What is the InChIKey of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine?
The InChIKey is KGIRYWWSFDEPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N4O2/c1-3-24-21(26-14-19(28)16-11-17(22)13-18(23)12-16)25-9-4-5-10-27-15(2)7-6-8-20(27)29/h6-8,11-13,19,28H,3-5,9-10,14H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine?
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine has a molecular weight of 439.39 g/mol, XLogP of 3.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine is sourced from PubChem (CID 109492816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).