N'-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide

C17H32IN5O — CID 111743684

IUPACN'-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCC(CC)C1CCN(/C(=N/C)NCCCc2nc(C)no2)C1.I
InChIInChI=1S/C17H31N5O.HI/c1-5-14(6-2)15-9-11-22(12-15)17(18-4)19-10-7-8-16-20-13(3)21-23-16;/h14-15H,5-12H2,1-4H3,(H,18,19);1H
InChIKeyCLDKESXFNBFGDP-UHFFFAOYSA-N
MW449.38 g/mol
LogP3.26
Rot. Bonds7

About N'-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111743684) has the molecular formula C17H32IN5O and a molecular weight of 449.38 g/mol. Its IUPAC name is N'-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111743684
Molecular FormulaC17H32IN5O
Molecular Weight449.38 g/mol
Exact Mass449.17
IUPAC NameN'-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCC(CC)C1CCN(/C(=N/C)NCCCc2nc(C)no2)C1.I
InChIInChI=1S/C17H31N5O.HI/c1-5-14(6-2)15-9-11-22(12-15)17(18-4)19-10-7-8-16-20-13(3)21-23-16;/h14-15H,5-12H2,1-4H3,(H,18,19);1H
InChIKeyCLDKESXFNBFGDP-UHFFFAOYSA-N
XLogP3.26
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111744066
N',4-dimethyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111210780
N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111744067
3-(4-methoxyphenyl)-N'-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111732204
N',2,2-trimethyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487932
4-ethoxy-N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111960298
N-[3-(ethylsulfonylamino)propyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111743928
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111744100
N-[4-(diethylamino)butyl]-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743821
1-(2-ethylbutyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111891780
N-(5-methoxypentyl)-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743843
N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744445

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111743684) is N'-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide is CCC(CC)C1CCN(/C(=N/C)NCCCc2nc(C)no2)C1.I.
What is the InChIKey of N'-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is CLDKESXFNBFGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O.HI/c1-5-14(6-2)15-9-11-22(12-15)17(18-4)19-10-7-8-16-20-13(3)21-23-16;/h14-15H,5-12H2,1-4H3,(H,18,19);1H.
What are the key properties of N'-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 449.38 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111743684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).