ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate

C20H32N4O3 — CID 110994239

IUPACethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCCCCn2c(C)cccc2=O)C1
InChIInChI=1S/C20H32N4O3/c1-4-27-19(26)17-10-8-13-23(15-17)20(21-3)22-12-5-6-14-24-16(2)9-7-11-18(24)25/h7,9,11,17H,4-6,8,10,12-15H2,1-3H3,(H,21,22)
InChIKeyOANPTKIFIFGVKD-UHFFFAOYSA-N
MW376.50 g/mol
LogP1.79
Rot. Bonds7

About ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110994239) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate
PubChem CID110994239
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Nameethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCCCCn2c(C)cccc2=O)C1
InChIInChI=1S/C20H32N4O3/c1-4-27-19(26)17-10-8-13-23(15-17)20(21-3)22-12-5-6-14-24-16(2)9-7-11-18(24)25/h7,9,11,17H,4-6,8,10,12-15H2,1-3H3,(H,21,22)
InChIKeyOANPTKIFIFGVKD-UHFFFAOYSA-N
XLogP1.79
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993347
ethyl 1-[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994036
ethyl 1-[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993475
ethyl 1-[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994009
ethyl 1-[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994785
ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993561
ethyl 1-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994781
ethyl 1-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994064
ethyl 1-[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993602
N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744231
ethyl 1-[N-[3-(benzimidazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994578
ethyl 1-[N'-methyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995074

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate (CID 110994239) is ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(/C(=N/C)NCCCCn2c(C)cccc2=O)C1.
What is the InChIKey of ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is OANPTKIFIFGVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-4-27-19(26)17-10-8-13-23(15-17)20(21-3)22-12-5-6-14-24-16(2)9-7-11-18(24)25/h7,9,11,17H,4-6,8,10,12-15H2,1-3H3,(H,21,22).
What are the key properties of ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110994239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).