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

C15H21ClIN5O — CID 75512847

IUPAC1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1noc(C)n1)NC(C)c1ccc(Cl)cc1.I
InChIInChI=1S/C15H20ClN5O.HI/c1-4-17-15(18-9-14-20-11(3)22-21-14)19-10(2)12-5-7-13(16)8-6-12;/h5-8,10H,4,9H2,1-3H3,(H2,17,18,19);1H
InChIKeyFJSQWERXHCOKMT-UHFFFAOYSA-N
MW449.72 g/mol
LogP3.47
Rot. Bonds5

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

1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 75512847) has the molecular formula C15H21ClIN5O and a molecular weight of 449.72 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID75512847
Molecular FormulaC15H21ClIN5O
Molecular Weight449.72 g/mol
Exact Mass449.05
IUPAC Name1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1noc(C)n1)NC(C)c1ccc(Cl)cc1.I
InChIInChI=1S/C15H20ClN5O.HI/c1-4-17-15(18-9-14-20-11(3)22-21-14)19-10(2)12-5-7-13(16)8-6-12;/h5-8,10H,4,9H2,1-3H3,(H2,17,18,19);1H
InChIKeyFJSQWERXHCOKMT-UHFFFAOYSA-N
XLogP3.47
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.72
LogP ≤ 53.47
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111465113
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 75468686
1-ethyl-3-(3-methylbutyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111602340
1-amino-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 106412582
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111791942
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111986260
N-[2-[[[1-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111319745
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111814197
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111602077
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111602310
1-(2,3-diphenylpropyl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 109389420
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111310404

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide (CID 75512847) is 1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1noc(C)n1)NC(C)c1ccc(Cl)cc1.I.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is FJSQWERXHCOKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O.HI/c1-4-17-15(18-9-14-20-11(3)22-21-14)19-10(2)12-5-7-13(16)8-6-12;/h5-8,10H,4,9H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 449.72 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 75512847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).