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

C16H24IN5O — CID 111136120

IUPAC1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nc(C)no1)NCCc1ccccc1.I
InChIInChI=1S/C16H23N5O.HI/c1-3-17-16(18-11-9-14-7-5-4-6-8-14)19-12-10-15-20-13(2)21-22-15;/h4-8H,3,9-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyWYVIXECIYPBYMP-UHFFFAOYSA-N
MW429.31 g/mol
LogP2.34
Rot. Bonds7

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

1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111136120) has the molecular formula C16H24IN5O and a molecular weight of 429.31 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111136120
Molecular FormulaC16H24IN5O
Molecular Weight429.31 g/mol
Exact Mass429.10
IUPAC Name1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nc(C)no1)NCCc1ccccc1.I
InChIInChI=1S/C16H23N5O.HI/c1-3-17-16(18-11-9-14-7-5-4-6-8-14)19-12-10-15-20-13(2)21-22-15;/h4-8H,3,9-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyWYVIXECIYPBYMP-UHFFFAOYSA-N
XLogP2.34
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 52.34
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-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenylpropyl)guanidine
CID 111198496
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111134499
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111892319
3-[2-[[N-ethyl-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670159
1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864636
2-(3,3-diphenylpropyl)-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111233567
1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276456
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135888
1-ethyl-2-(2-methoxyethyl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 110940791
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111649554
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403504
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111883157

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide (CID 111136120) is 1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide is CCN/C(=N\CCc1nc(C)no1)NCCc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is WYVIXECIYPBYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O.HI/c1-3-17-16(18-11-9-14-7-5-4-6-8-14)19-12-10-15-20-13(2)21-22-15;/h4-8H,3,9-12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide?
1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 429.31 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111136120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).