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

C17H29IN4O3 — CID 111156342

IUPACethyl 1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C17H28N4O3.HI/c1-5-18-17(19-11-15-20-12(3)13(4)24-15)21-9-7-14(8-10-21)16(22)23-6-2;/h14H,5-11H2,1-4H3,(H,18,19);1H
InChIKeyHODYDQKEYSNVPS-UHFFFAOYSA-N
MW464.35 g/mol
LogP2.65
Rot. Bonds5

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

ethyl 1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111156342) has the molecular formula C17H29IN4O3 and a molecular weight of 464.35 g/mol. Its IUPAC name is ethyl 1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111156342
Molecular FormulaC17H29IN4O3
Molecular Weight464.35 g/mol
Exact Mass464.13
IUPAC Nameethyl 1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C17H28N4O3.HI/c1-5-18-17(19-11-15-20-12(3)13(4)24-15)21-9-7-14(8-10-21)16(22)23-6-2;/h14H,5-11H2,1-4H3,(H,18,19);1H
InChIKeyHODYDQKEYSNVPS-UHFFFAOYSA-N
XLogP2.65
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729424
4-benzyl-N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111152697
ethyl 1-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157624
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734214
ethyl 1-[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157332
ethyl 1-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995068
ethyl 1-[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157083
ethyl 1-[N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157403
ethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154741
ethyl 1-[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157386
ethyl 1-[N'-[(3-bromophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155279
ethyl 1-[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156271

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111156342) is ethyl 1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)N1CCC(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is HODYDQKEYSNVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3.HI/c1-5-18-17(19-11-15-20-12(3)13(4)24-15)21-9-7-14(8-10-21)16(22)23-6-2;/h14H,5-11H2,1-4H3,(H,18,19);1H.
What are the key properties of ethyl 1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 464.35 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111156342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).