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

C18H34IN5O — CID 111744066

IUPACN-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1nc(C)no1)N1CCC(C(CC)CC)C1.I
InChIInChI=1S/C18H33N5O.HI/c1-5-15(6-2)16-10-12-23(13-16)18(19-7-3)20-11-8-9-17-21-14(4)22-24-17;/h15-16H,5-13H2,1-4H3,(H,19,20);1H
InChIKeyLFBPAQSYNQJQEF-UHFFFAOYSA-N
MW463.41 g/mol
LogP3.65
Rot. Bonds8

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

N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111744066) has the molecular formula C18H34IN5O and a molecular weight of 463.41 g/mol. Its IUPAC name is N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111744066
Molecular FormulaC18H34IN5O
Molecular Weight463.41 g/mol
Exact Mass463.18
IUPAC NameN-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1nc(C)no1)N1CCC(C(CC)CC)C1.I
InChIInChI=1S/C18H33N5O.HI/c1-5-15(6-2)16-10-12-23(13-16)18(19-7-3)20-11-8-9-17-21-14(4)22-24-17;/h15-16H,5-13H2,1-4H3,(H,19,20);1H
InChIKeyLFBPAQSYNQJQEF-UHFFFAOYSA-N
XLogP3.65
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 53.65
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
CID 111744067
N'-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111743684
methyl 1-[N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252170
N-ethyl-2,2-dimethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide
CID 109487525
4-ethoxy-N-ethyl-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111960888
N-ethyl-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743233
N-ethyl-3-pentan-3-yl-N'-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743816
N-ethyl-3-methyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111144217
N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111743986
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111303030
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide
CID 111264105
N-ethyl-N'-(2-ethylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743785

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111744066) is N-ethyl-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-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCc1nc(C)no1)N1CCC(C(CC)CC)C1.I.
What is the InChIKey of N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is LFBPAQSYNQJQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O.HI/c1-5-15(6-2)16-10-12-23(13-16)18(19-7-3)20-11-8-9-17-21-14(4)22-24-17;/h15-16H,5-13H2,1-4H3,(H,19,20);1H.
What are the key properties of N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 463.41 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111744066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).