ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

C15H29IN4O3 — CID 110994554

IUPACethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C15H28N4O3.HI/c1-5-16-15(17-10-13(20)18(3)4)19-9-7-8-12(11-19)14(21)22-6-2;/h12H,5-11H2,1-4H3,(H,16,17);1H
InChIKeyXLGKAXGCKKBLAZ-UHFFFAOYSA-N
MW440.33 g/mol
LogP0.93
Rot. Bonds5

About ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110994554) has the molecular formula C15H29IN4O3 and a molecular weight of 440.33 g/mol. Its IUPAC name is ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110994554
Molecular FormulaC15H29IN4O3
Molecular Weight440.33 g/mol
Exact Mass440.13
IUPAC Nameethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C15H28N4O3.HI/c1-5-16-15(17-10-13(20)18(3)4)19-9-7-8-12(11-19)14(21)22-6-2;/h12H,5-11H2,1-4H3,(H,16,17);1H
InChIKeyXLGKAXGCKKBLAZ-UHFFFAOYSA-N
XLogP0.93
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-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

ethyl (3S)-1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 109848609
ethyl (3S)-1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-3-carboxylate
CID 109848610
ethyl (3S)-1-[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 109848624
ethyl (3S)-1-[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]piperidine-3-carboxylate
CID 109848678
ethyl (3R)-1-[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 109848847
ethyl (3R)-1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 109848875
ethyl (3R)-1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 109849103
ethyl (3R)-1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 109849104
ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993316
ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993317
ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993318
ethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994390

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110994554) is ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCN/C(=N\CC(=O)N(C)C)N1CCCC(C(=O)OCC)C1.I.
What is the InChIKey of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is XLGKAXGCKKBLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O3.HI/c1-5-16-15(17-10-13(20)18(3)4)19-9-7-8-12(11-19)14(21)22-6-2;/h12H,5-11H2,1-4H3,(H,16,17);1H.
What are the key properties of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 440.33 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110994554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).