ethyl 1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

C18H29IN4O3 — CID 110992996

IUPACethyl 1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCc2cccnc2OCC)C1.I
InChIInChI=1S/C18H28N4O3.HI/c1-4-24-16-14(8-6-10-20-16)12-21-18(19-3)22-11-7-9-15(13-22)17(23)25-5-2;/h6,8,10,15H,4-5,7,9,11-13H2,1-3H3,(H,19,21);1H
InChIKeyURSCUTKWLQCITP-UHFFFAOYSA-N
MW476.36 g/mol
LogP2.45
Rot. Bonds6

About ethyl 1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110992996) has the molecular formula C18H29IN4O3 and a molecular weight of 476.36 g/mol. Its IUPAC name is ethyl 1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110992996
Molecular FormulaC18H29IN4O3
Molecular Weight476.36 g/mol
Exact Mass476.13
IUPAC Nameethyl 1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCc2cccnc2OCC)C1.I
InChIInChI=1S/C18H28N4O3.HI/c1-4-24-16-14(8-6-10-20-16)12-21-18(19-3)22-11-7-9-15(13-22)17(23)25-5-2;/h6,8,10,15H,4-5,7,9,11-13H2,1-3H3,(H,19,21);1H
InChIKeyURSCUTKWLQCITP-UHFFFAOYSA-N
XLogP2.45
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 52.45
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'}

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Related Compounds

ethyl 1-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993334
ethyl 1-[N-[[2-(dimethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993282
N-[(2-ethoxy-3-pyridinyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144415
ethyl 1-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994885
ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994023
ethyl 1-[N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993166
ethyl 1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110995019
ethyl 1-[N-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993236
ethyl 1-[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993757
N-[(2-ethoxy-3-pyridinyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210891
ethyl 1-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993732
ethyl 1-[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993238

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110992996) is ethyl 1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCOC(=O)C1CCCN(/C(=N/C)NCc2cccnc2OCC)C1.I.
What is the InChIKey of ethyl 1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is URSCUTKWLQCITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3.HI/c1-4-24-16-14(8-6-10-20-16)12-21-18(19-3)22-11-7-9-15(13-22)17(23)25-5-2;/h6,8,10,15H,4-5,7,9,11-13H2,1-3H3,(H,19,21);1H.
What are the key properties of ethyl 1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110992996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).