methyl 1-[N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C16H28IN5O3 — CID 111252170

IUPACmethyl 1-[N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCc1nc(C)no1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C16H27N5O3.HI/c1-4-17-16(18-9-5-6-14-19-12(2)20-24-14)21-10-7-13(8-11-21)15(22)23-3;/h13H,4-11H2,1-3H3,(H,17,18);1H
InChIKeyNAEURLQEDSSFCZ-UHFFFAOYSA-N
MW465.34 g/mol
LogP1.78
Rot. Bonds6

About methyl 1-[N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111252170) has the molecular formula C16H28IN5O3 and a molecular weight of 465.34 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111252170
Molecular FormulaC16H28IN5O3
Molecular Weight465.34 g/mol
Exact Mass465.12
IUPAC Namemethyl 1-[N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCc1nc(C)no1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C16H27N5O3.HI/c1-4-17-16(18-9-5-6-14-19-12(2)20-24-14)21-10-7-13(8-11-21)15(22)23-3;/h13H,4-11H2,1-3H3,(H,17,18);1H
InChIKeyNAEURLQEDSSFCZ-UHFFFAOYSA-N
XLogP1.78
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111744067
methyl 1-[N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255216
4-ethoxy-N-ethyl-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111960888
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
methyl 1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]piperidine-4-carboxylate
CID 43431164
methyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253113
methyl 1-[N-ethyl-N'-(3-propan-2-yloxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253962
methyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254700
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111303030
methyl 1-[N'-[7-(dimethylamino)heptyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255043
methyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253314

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111252170) is methyl 1-[N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CCCc1nc(C)no1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is NAEURLQEDSSFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3.HI/c1-4-17-16(18-9-5-6-14-19-12(2)20-24-14)21-10-7-13(8-11-21)15(22)23-3;/h13H,4-11H2,1-3H3,(H,17,18);1H.
What are the key properties of methyl 1-[N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 465.34 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111252170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).