1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine

C15H19Cl2N5O — CID 111310404

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)no1)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H19Cl2N5O/c1-4-18-15(19-8-14-21-10(3)22-23-14)20-9(2)12-6-5-11(16)7-13(12)17/h5-7,9H,4,8H2,1-3H3,(H2,18,19,20)
InChIKeyAKYIQTQXWHBWMV-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.50
Rot. Bonds5

About 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine

1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine (PubChem CID 111310404) has the molecular formula C15H19Cl2N5O and a molecular weight of 356.26 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
PubChem CID111310404
Molecular FormulaC15H19Cl2N5O
Molecular Weight356.26 g/mol
Exact Mass355.10
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)no1)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H19Cl2N5O/c1-4-18-15(19-8-14-21-10(3)22-23-14)20-9(2)12-6-5-11(16)7-13(12)17/h5-7,9H,4,8H2,1-3H3,(H2,18,19,20)
InChIKeyAKYIQTQXWHBWMV-UHFFFAOYSA-N
XLogP3.50
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethylguanidine;hydroiodide
CID 119132129
1-[1-(2,4-dichlorophenyl)ethyl]-2,3-diethylguanidine;hydroiodide
CID 111310127
1-(2,4-dichlorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 60719365
1-butan-2-yl-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 110946168
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111310731
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111814197
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111791942
1-[2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 84585673
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111310733
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111310536
1-[1-(2,4-dichlorophenyl)ethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111310291
2-[[[1-(2,4-dichlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111310625

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine (CID 111310404) is 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1nc(C)no1)NC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
The InChIKey is AKYIQTQXWHBWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2N5O/c1-4-18-15(19-8-14-21-10(3)22-23-14)20-9(2)12-6-5-11(16)7-13(12)17/h5-7,9H,4,8H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine has a molecular weight of 356.26 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111310404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).