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

C15H26IN5O3 — CID 110995068

IUPACethyl 1-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)no1)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C15H25N5O3.HI/c1-4-16-15(17-9-13-18-11(3)19-23-13)20-8-6-7-12(10-20)14(21)22-5-2;/h12H,4-10H2,1-3H3,(H,16,17);1H
InChIKeyKQRBDIQLTWYYKF-UHFFFAOYSA-N
MW451.31 g/mol
LogP1.74
Rot. Bonds5

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

ethyl 1-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110995068) has the molecular formula C15H26IN5O3 and a molecular weight of 451.31 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110995068
Molecular FormulaC15H26IN5O3
Molecular Weight451.31 g/mol
Exact Mass451.11
IUPAC Nameethyl 1-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)no1)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C15H25N5O3.HI/c1-4-16-15(17-9-13-18-11(3)19-23-13)20-8-6-7-12(10-20)14(21)22-5-2;/h12H,4-10H2,1-3H3,(H,16,17);1H
InChIKeyKQRBDIQLTWYYKF-UHFFFAOYSA-N
XLogP1.74
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-3-methyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111144217
ethyl 4-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163039
ethyl 1-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994168
ethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993182
ethyl 1-[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993122
ethyl 1-[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994031
ethyl 1-[N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993708
ethyl 1-[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993592
ethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994935
ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994586
ethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994574
ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994587

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110995068) is ethyl 1-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCN/C(=N\Cc1nc(C)no1)N1CCCC(C(=O)OCC)C1.I.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is KQRBDIQLTWYYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O3.HI/c1-4-16-15(17-9-13-18-11(3)19-23-13)20-8-6-7-12(10-20)14(21)22-5-2;/h12H,4-10H2,1-3H3,(H,16,17);1H.
What are the key properties of ethyl 1-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 451.31 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110995068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).