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

C14H25IN6O3 — CID 111163039

IUPACethyl 4-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)no1)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C14H24N6O3.HI/c1-4-15-13(16-10-12-17-11(3)18-23-12)19-6-8-20(9-7-19)14(21)22-5-2;/h4-10H2,1-3H3,(H,15,16);1H
InChIKeyNRMNSVBFRPRHQU-UHFFFAOYSA-N
MW452.30 g/mol
LogP1.24
Rot. Bonds4

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

ethyl 4-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111163039) has the molecular formula C14H25IN6O3 and a molecular weight of 452.30 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111163039
Molecular FormulaC14H25IN6O3
Molecular Weight452.30 g/mol
Exact Mass452.10
IUPAC Nameethyl 4-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)no1)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C14H24N6O3.HI/c1-4-15-13(16-10-12-17-11(3)18-23-12)19-6-8-20(9-7-19)14(21)22-5-2;/h4-10H2,1-3H3,(H,15,16);1H
InChIKeyNRMNSVBFRPRHQU-UHFFFAOYSA-N
XLogP1.24
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 51.24
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'}

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

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Related Compounds

ethyl 1-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995068
N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenylpiperazine-1-carboximidamide
CID 110962139
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-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111511256
ethyl 4-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163392
N-ethyl-4-(2-fluorophenyl)-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboximidamide
CID 111148403
ethyl 4-[N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163903
ethyl 4-[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163216
ethyl 4-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164613
ethyl 4-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162592
4-ethoxy-N-ethyl-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111960888
N-ethyl-2,2,3,3-tetramethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]azetidine-1-carboximidamide;hydroiodide
CID 109452008

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111163039) is ethyl 4-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1nc(C)no1)N1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is NRMNSVBFRPRHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O3.HI/c1-4-15-13(16-10-12-17-11(3)18-23-12)19-6-8-20(9-7-19)14(21)22-5-2;/h4-10H2,1-3H3,(H,15,16);1H.
What are the key properties of ethyl 4-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 452.30 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111163039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).