ethyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate

C17H30N4O3 — CID 111156879

IUPACethyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC(=O)N2CCCCC2)CC1
InChIInChI=1S/C17H30N4O3/c1-3-24-16(23)14-7-11-21(12-8-14)17(18-2)19-13-15(22)20-9-5-4-6-10-20/h14H,3-13H2,1-2H3,(H,18,19)
InChIKeyRATITBRNWBMXRB-UHFFFAOYSA-N
MW338.45 g/mol
LogP0.85
Rot. Bonds4

About ethyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111156879) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate
PubChem CID111156879
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Nameethyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC(=O)N2CCCCC2)CC1
InChIInChI=1S/C17H30N4O3/c1-3-24-16(23)14-7-11-21(12-8-14)17(18-2)19-13-15(22)20-9-5-4-6-10-20/h14H,3-13H2,1-2H3,(H,18,19)
InChIKeyRATITBRNWBMXRB-UHFFFAOYSA-N
XLogP0.85
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 50.85
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-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111500114
ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111500115
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111500122
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111500123
methyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111500594
methyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111500595
ethyl 1-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperidine-4-carboxylate
CID 91416573
Butyl 2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 46993209
Ethyl 1-[4-(4-ethylpiperazin-1-yl)butylcarbamoyl]piperidine-4-carboxylate
CID 52656868
Ethyl 1-[2-[4-(dimethylcarbamoyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate
CID 55649050
Ethyl 1-[2-(4-methylpiperidin-1-yl)ethylcarbamoyl]piperidine-4-carboxylate
CID 60477719
Ethyl 1-[2-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]acetyl]piperidine-4-carboxylate
CID 70073867

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate (CID 111156879) is ethyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCC(=O)N2CCCCC2)CC1.
What is the InChIKey of ethyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is RATITBRNWBMXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-3-24-16(23)14-7-11-21(12-8-14)17(18-2)19-13-15(22)20-9-5-4-6-10-20/h14H,3-13H2,1-2H3,(H,18,19).
What are the key properties of ethyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111156879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).