1-butyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide

C19H30IN5O2 — CID 111036153

IUPAC1-butyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/CCCCCc1nc(-c2ccc(OC)cc2)no1.I
InChIInChI=1S/C19H29N5O2.HI/c1-3-4-13-21-19(20)22-14-7-5-6-8-17-23-18(24-26-17)15-9-11-16(25-2)12-10-15;/h9-12H,3-8,13-14H2,1-2H3,(H3,20,21,22);1H
InChIKeyUTDSKUTZNZTKIA-UHFFFAOYSA-N
MW487.39 g/mol
LogP3.78
Rot. Bonds11

About 1-butyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide

1-butyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide (PubChem CID 111036153) has the molecular formula C19H30IN5O2 and a molecular weight of 487.39 g/mol. Its IUPAC name is 1-butyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide
PubChem CID111036153
Molecular FormulaC19H30IN5O2
Molecular Weight487.39 g/mol
Exact Mass487.14
IUPAC Name1-butyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/CCCCCc1nc(-c2ccc(OC)cc2)no1.I
InChIInChI=1S/C19H29N5O2.HI/c1-3-4-13-21-19(20)22-14-7-5-6-8-17-23-18(24-26-17)15-9-11-16(25-2)12-10-15;/h9-12H,3-8,13-14H2,1-2H3,(H3,20,21,22);1H
InChIKeyUTDSKUTZNZTKIA-UHFFFAOYSA-N
XLogP3.78
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 53.78
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111036173
1-(3-methoxyphenyl)-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide
CID 111036145
1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-2-propylguanidine;hydroiodide
CID 110032017
1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626413
1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471740
1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626414
N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperidine-1-carboximidamide;hydroiodide
CID 111036191
N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955613
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-nonylpropanamide
CID 55554395
4-acetyl-N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperazine-1-carboximidamide;hydroiodide
CID 110962820
N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]thiomorpholine-4-carboximidamide
CID 111036184
2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide
CID 111588350

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide (CID 111036153) is 1-butyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide is CCCCN/C(N)=N/CCCCCc1nc(-c2ccc(OC)cc2)no1.I.
What is the InChIKey of 1-butyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide?
The InChIKey is UTDSKUTZNZTKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2.HI/c1-3-4-13-21-19(20)22-14-7-5-6-8-17-23-18(24-26-17)15-9-11-16(25-2)12-10-15;/h9-12H,3-8,13-14H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 1-butyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide?
1-butyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide has a molecular weight of 487.39 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide is sourced from PubChem (CID 111036153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).