ethyl 4-[[N-ethyl-N'-(2-pyridin-3-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate

C18H29N5O3 — CID 111838271

IUPACethyl 4-[[N-ethyl-N'-(2-pyridin-3-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCOc1cccnc1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C18H29N5O3/c1-3-20-17(21-10-13-26-16-6-5-9-19-14-16)22-15-7-11-23(12-8-15)18(24)25-4-2/h5-6,9,14-15H,3-4,7-8,10-13H2,1-2H3,(H2,20,21,22)
InChIKeyQTSCBCYCEKSXEH-UHFFFAOYSA-N
MW363.46 g/mol
LogP1.64
Rot. Bonds7

About ethyl 4-[[N-ethyl-N'-(2-pyridin-3-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-ethyl-N'-(2-pyridin-3-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111838271) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-(2-pyridin-3-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-(2-pyridin-3-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111838271
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Nameethyl 4-[[N-ethyl-N'-(2-pyridin-3-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCOc1cccnc1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C18H29N5O3/c1-3-20-17(21-10-13-26-16-6-5-9-19-14-16)22-15-7-11-23(12-8-15)18(24)25-4-2/h5-6,9,14-15H,3-4,7-8,10-13H2,1-2H3,(H2,20,21,22)
InChIKeyQTSCBCYCEKSXEH-UHFFFAOYSA-N
XLogP1.64
TPSA88.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.64
H-Bond Donors ≤ 52
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 4-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327813
ethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328058
tert-butyl 3-[[N-ethyl-N'-(2-pyridin-3-yloxyethyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467467
ethyl 4-[[N-ethyl-N'-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111788500
ethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111964894
ethyl 4-[[N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329691
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(2-pyridin-3-yloxyethyl)guanidine
CID 109459406
ethyl 4-[[N-ethyl-N'-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329029
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
ethyl 4-[[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329174
ethyl 4-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329394

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-(2-pyridin-3-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-ethyl-N'-(2-pyridin-3-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate (CID 111838271) is ethyl 4-[[N-ethyl-N'-(2-pyridin-3-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-(2-pyridin-3-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-(2-pyridin-3-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\CCOc1cccnc1)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-(2-pyridin-3-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is QTSCBCYCEKSXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-3-20-17(21-10-13-26-16-6-5-9-19-14-16)22-15-7-11-23(12-8-15)18(24)25-4-2/h5-6,9,14-15H,3-4,7-8,10-13H2,1-2H3,(H2,20,21,22).
What are the key properties of ethyl 4-[[N-ethyl-N'-(2-pyridin-3-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-ethyl-N'-(2-pyridin-3-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-(2-pyridin-3-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111838271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).