N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide;hydroiodide

C21H32IN5O2 — CID 110955613

IUPACN-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCCc1nc(-c2ccc(OC)cc2)no1)N1CCCC1.I
InChIInChI=1S/C21H31N5O2.HI/c1-3-22-21(26-15-7-8-16-26)23-14-6-4-5-9-19-24-20(25-28-19)17-10-12-18(27-2)13-11-17;/h10-13H,3-9,14-16H2,1-2H3,(H,22,23);1H
InChIKeyPLYPFOZHFLBIKY-UHFFFAOYSA-N
MW513.42 g/mol
LogP4.14
Rot. Bonds9

About N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 110955613) has the molecular formula C21H32IN5O2 and a molecular weight of 513.42 g/mol. Its IUPAC name is N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID110955613
Molecular FormulaC21H32IN5O2
Molecular Weight513.42 g/mol
Exact Mass513.16
IUPAC NameN-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCCc1nc(-c2ccc(OC)cc2)no1)N1CCCC1.I
InChIInChI=1S/C21H31N5O2.HI/c1-3-22-21(26-15-7-8-16-26)23-14-6-4-5-9-19-24-20(25-28-19)17-10-12-18(27-2)13-11-17;/h10-13H,3-9,14-16H2,1-2H3,(H,22,23);1H
InChIKeyPLYPFOZHFLBIKY-UHFFFAOYSA-N
XLogP4.14
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
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

4-acetyl-N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperazine-1-carboximidamide;hydroiodide
CID 110962820
N-ethyl-3-(methoxymethyl)-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide
CID 111735763
N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperidine-1-carboximidamide;hydroiodide
CID 111036191
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;hydroiodide
CID 111626413
1-butyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide
CID 111036153
N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]thiomorpholine-4-carboximidamide
CID 111036184
1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626414
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111303030
1-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111036173
N-ethyl-N'-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956009
1-(3-methoxyphenyl)-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide
CID 111036145

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 110955613) is N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCCCc1nc(-c2ccc(OC)cc2)no1)N1CCCC1.I.
What is the InChIKey of N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is PLYPFOZHFLBIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2.HI/c1-3-22-21(26-15-7-8-16-26)23-14-6-4-5-9-19-24-20(25-28-19)17-10-12-18(27-2)13-11-17;/h10-13H,3-9,14-16H2,1-2H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110955613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).