ethyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C19H36N4O2 — CID 111157413

IUPACethyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCN2CC(C)CC(C)C2)CC1
InChIInChI=1S/C19H36N4O2/c1-5-25-18(24)17-6-9-23(10-7-17)19(20-4)21-8-11-22-13-15(2)12-16(3)14-22/h15-17H,5-14H2,1-4H3,(H,20,21)
InChIKeyAHQCTINOLLNCQK-UHFFFAOYSA-N
MW352.52 g/mol
LogP1.81
Rot. Bonds5

About ethyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111157413) has the molecular formula C19H36N4O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is ethyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111157413
Molecular FormulaC19H36N4O2
Molecular Weight352.52 g/mol
Exact Mass352.28
IUPAC Nameethyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCN2CC(C)CC(C)C2)CC1
InChIInChI=1S/C19H36N4O2/c1-5-25-18(24)17-6-9-23(10-7-17)19(20-4)21-8-11-22-13-15(2)12-16(3)14-22/h15-17H,5-14H2,1-4H3,(H,20,21)
InChIKeyAHQCTINOLLNCQK-UHFFFAOYSA-N
XLogP1.81
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 51.81
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'}

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Related Compounds

ethyl 1-[N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154957
ethyl 1-[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155028
methyl 1-[N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252969
ethyl 1-[N-(3-methoxy-3-oxopropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156977
ethyl 1-[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157673
ethyl 1-[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111983779
ethyl 1-[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157965
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111960771
ethyl 1-[N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111511091
ethyl 1-[N-(7-ethoxy-7-oxoheptyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157486
ethyl 1-[N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156722
ethyl 1-[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156205

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111157413) is ethyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCCN2CC(C)CC(C)C2)CC1.
What is the InChIKey of ethyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is AHQCTINOLLNCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O2/c1-5-25-18(24)17-6-9-23(10-7-17)19(20-4)21-8-11-22-13-15(2)12-16(3)14-22/h15-17H,5-14H2,1-4H3,(H,20,21).
What are the key properties of ethyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 352.52 g/mol, XLogP of 1.81, 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-(3,5-dimethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111157413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).