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

C17H27N5O2 — CID 111327294

IUPACethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCc2ccccn2)CC1
InChIInChI=1S/C17H27N5O2/c1-3-24-17(23)22-12-8-15(9-13-22)21-16(18-2)20-11-7-14-6-4-5-10-19-14/h4-6,10,15H,3,7-9,11-13H2,1-2H3,(H2,18,20,21)
InChIKeyUSKJPNKUAKBXQP-UHFFFAOYSA-N
MW333.44 g/mol
LogP1.41
Rot. Bonds5

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

ethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111327294) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111327294
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Nameethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCc2ccccn2)CC1
InChIInChI=1S/C17H27N5O2/c1-3-24-17(23)22-12-8-15(9-13-22)21-16(18-2)20-11-7-14-6-4-5-10-19-14/h4-6,10,15H,3,7-9,11-13H2,1-2H3,(H2,18,20,21)
InChIKeyUSKJPNKUAKBXQP-UHFFFAOYSA-N
XLogP1.41
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.41
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

1-cyclopropyl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 110933648
ethyl 4-[[N'-methyl-N-(2-quinolin-8-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329525
ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328313
1-cyclohexyl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 110957791
ethyl 4-[[N-(2-benzamidoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327510
ethyl 4-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111788506
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 1-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111155622
ethyl 4-[[N-[2-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775146
N-cyclopentyl-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide
CID 111193162
ethyl 4-[[N'-methyl-N-[2-(N-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329164

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate (CID 111327294) is ethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCCc2ccccn2)CC1.
What is the InChIKey of ethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is USKJPNKUAKBXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-3-24-17(23)22-12-8-15(9-13-22)21-16(18-2)20-11-7-14-6-4-5-10-19-14/h4-6,10,15H,3,7-9,11-13H2,1-2H3,(H2,18,20,21).
What are the key properties of ethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 333.44 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111327294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).