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

C23H32N4O2 — CID 111329148

IUPACethyl 4-[[N-ethyl-N'-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCc1ccc2ccccc2c1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C23H32N4O2/c1-3-24-22(26-21-12-15-27(16-13-21)23(28)29-4-2)25-14-11-18-9-10-19-7-5-6-8-20(19)17-18/h5-10,17,21H,3-4,11-16H2,1-2H3,(H2,24,25,26)
InChIKeyOMAQVAZQZJNMJN-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.56
Rot. Bonds6

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

ethyl 4-[[N-ethyl-N'-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111329148) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111329148
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Nameethyl 4-[[N-ethyl-N'-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCc1ccc2ccccc2c1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C23H32N4O2/c1-3-24-22(26-21-12-15-27(16-13-21)23(28)29-4-2)25-14-11-18-9-10-19-7-5-6-8-20(19)17-18/h5-10,17,21H,3-4,11-16H2,1-2H3,(H2,24,25,26)
InChIKeyOMAQVAZQZJNMJN-UHFFFAOYSA-N
XLogP3.56
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[N-ethyl-N'-(naphthalen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327607
ethyl 4-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329394
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
ethyl 4-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327813
ethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111964894
ethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328215
ethyl 4-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328040
ethyl 4-[[N-ethyl-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329303
ethyl 4-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328392
ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330082
ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327527
ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111785153

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-ethyl-N'-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate (CID 111329148) is ethyl 4-[[N-ethyl-N'-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\CCc1ccc2ccccc2c1)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is OMAQVAZQZJNMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-3-24-22(26-21-12-15-27(16-13-21)23(28)29-4-2)25-14-11-18-9-10-19-7-5-6-8-20(19)17-18/h5-10,17,21H,3-4,11-16H2,1-2H3,(H2,24,25,26).
What are the key properties of ethyl 4-[[N-ethyl-N'-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-ethyl-N'-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 396.54 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111329148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).