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

C17H26N4O2 — CID 111155622

IUPACethyl 1-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCc2ccccn2)CC1
InChIInChI=1S/C17H26N4O2/c1-3-23-16(22)14-8-12-21(13-9-14)17(18-2)20-11-7-15-6-4-5-10-19-15/h4-6,10,14H,3,7-9,11-13H2,1-2H3,(H,18,20)
InChIKeyOXQQVINVAFVLSN-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.47
Rot. Bonds5

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

ethyl 1-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111155622) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]piperidine-4-carboxylate
PubChem CID111155622
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Nameethyl 1-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCc2ccccn2)CC1
InChIInChI=1S/C17H26N4O2/c1-3-23-16(22)14-8-12-21(13-9-14)17(18-2)20-11-7-15-6-4-5-10-19-15/h4-6,10,14H,3,7-9,11-13H2,1-2H3,(H,18,20)
InChIKeyOXQQVINVAFVLSN-UHFFFAOYSA-N
XLogP1.47
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.47
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-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156073
ethyl 1-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156971
ethyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155703
ethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327294
N'-methyl-4-phenoxy-N-(2-pyridin-2-ylethyl)piperidine-1-carboximidamide
CID 109428079
ethyl 1-[N-[2-[(2-chlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155754
ethyl 1-[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156381
ethyl 1-[N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157226
ethyl 1-[N-[2-(5-iodothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157975
ethyl 1-[N'-methyl-N-[3-(2-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155227
ethyl 1-[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155642
ethyl 1-[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154985

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]piperidine-4-carboxylate (CID 111155622) is ethyl 1-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCCc2ccccn2)CC1.
What is the InChIKey of ethyl 1-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is OXQQVINVAFVLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-3-23-16(22)14-8-12-21(13-9-14)17(18-2)20-11-7-15-6-4-5-10-19-15/h4-6,10,14H,3,7-9,11-13H2,1-2H3,(H,18,20).
What are the key properties of ethyl 1-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 1.47, 5 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-pyridin-2-ylethyl)carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111155622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).