ethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate

C20H32N4O3 — CID 111328058

IUPACethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCOc1ccccc1C)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H32N4O3/c1-4-21-19(22-12-15-27-18-9-7-6-8-16(18)3)23-17-10-13-24(14-11-17)20(25)26-5-2/h6-9,17H,4-5,10-15H2,1-3H3,(H2,21,22,23)
InChIKeyJRFYQEGGKDFKFZ-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.55
Rot. Bonds7

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

ethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111328058) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111328058
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Nameethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCOc1ccccc1C)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H32N4O3/c1-4-21-19(22-12-15-27-18-9-7-6-8-16(18)3)23-17-10-13-24(14-11-17)20(25)26-5-2/h6-9,17H,4-5,10-15H2,1-3H3,(H2,21,22,23)
InChIKeyJRFYQEGGKDFKFZ-UHFFFAOYSA-N
XLogP2.55
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-cyclopentyl-3-ethyl-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110992728
1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019928
ethyl 4-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327813
ethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327560
ethyl 4-[[N-ethyl-N'-(2-pyridin-3-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111838271
ethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111964894
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
ethyl 4-[[N-ethyl-N'-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111788500
ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111785153
ethyl 4-[[N-ethyl-N'-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330173
ethyl 4-[[N-ethyl-N'-[[2-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328007
ethyl 4-[[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329174

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111328058) is ethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\CCOc1ccccc1C)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is JRFYQEGGKDFKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-4-21-19(22-12-15-27-18-9-7-6-8-16(18)3)23-17-10-13-24(14-11-17)20(25)26-5-2/h6-9,17H,4-5,10-15H2,1-3H3,(H2,21,22,23).
What are the key properties of ethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111328058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).