ethyl 4-[[N-[2-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

C20H28N4O3 — CID 111775146

IUPACethyl 4-[[N-[2-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCc2cc3ccccc3o2)CC1
InChIInChI=1S/C20H28N4O3/c1-3-26-20(25)24-12-9-16(10-13-24)23-19(21-2)22-11-8-17-14-15-6-4-5-7-18(15)27-17/h4-7,14,16H,3,8-13H2,1-2H3,(H2,21,22,23)
InChIKeyZWXNYNOHIOTSID-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.76
Rot. Bonds5

About ethyl 4-[[N-[2-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-[2-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111775146) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is ethyl 4-[[N-[2-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-[2-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111775146
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Nameethyl 4-[[N-[2-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCc2cc3ccccc3o2)CC1
InChIInChI=1S/C20H28N4O3/c1-3-26-20(25)24-12-9-16(10-13-24)23-19(21-2)22-11-8-17-14-15-6-4-5-7-18(15)27-17/h4-7,14,16H,3,8-13H2,1-2H3,(H2,21,22,23)
InChIKeyZWXNYNOHIOTSID-UHFFFAOYSA-N
XLogP2.76
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
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 4-(1-benzofuran-2-carbonylamino)piperidine-1-carboxylate
CID 31843225
ethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327294
ethyl 4-[[N-(2-benzamidoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327510
ethyl 4-[[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328844
ethyl 4-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329200
ethyl 4-[[N'-methyl-N-[2-(2,4,6-trimethylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327687
ethyl 4-[[N-[2-(3,5-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328991
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328677
ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328313
ethyl 4-[[N'-methyl-N-(2-quinolin-8-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329525
ethyl 4-[[N-[3-(3-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838310

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[2-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-[2-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111775146) is ethyl 4-[[N-[2-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-[2-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-[2-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCCc2cc3ccccc3o2)CC1.
What is the InChIKey of ethyl 4-[[N-[2-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is ZWXNYNOHIOTSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-3-26-20(25)24-12-9-16(10-13-24)23-19(21-2)22-11-8-17-14-15-6-4-5-7-18(15)27-17/h4-7,14,16H,3,8-13H2,1-2H3,(H2,21,22,23).
What are the key properties of ethyl 4-[[N-[2-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-[2-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[2-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111775146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).