ethyl 1-[2-[2-(2-benzylphenyl)ethoxy]ethyl]piperidine-3-carboxylate

C25H33NO3 — CID 57031215

IUPACethyl 1-[2-[2-(2-benzylphenyl)ethoxy]ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCOCCc2ccccc2Cc2ccccc2)C1
InChIInChI=1S/C25H33NO3/c1-2-29-25(27)24-13-8-15-26(20-24)16-18-28-17-14-22-11-6-7-12-23(22)19-21-9-4-3-5-10-21/h3-7,9-12,24H,2,8,13-20H2,1H3
InChIKeyQVRUVHRTZLSWDR-UHFFFAOYSA-N
MW395.54 g/mol
LogP4.11
Rot. Bonds10

About ethyl 1-[2-[2-(2-benzylphenyl)ethoxy]ethyl]piperidine-3-carboxylate

ethyl 1-[2-[2-(2-benzylphenyl)ethoxy]ethyl]piperidine-3-carboxylate (PubChem CID 57031215) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is ethyl 1-[2-[2-(2-benzylphenyl)ethoxy]ethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(2-benzylphenyl)ethoxy]ethyl]piperidine-3-carboxylate
PubChem CID57031215
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Nameethyl 1-[2-[2-(2-benzylphenyl)ethoxy]ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCOCCc2ccccc2Cc2ccccc2)C1
InChIInChI=1S/C25H33NO3/c1-2-29-25(27)24-13-8-15-26(20-24)16-18-28-17-14-22-11-6-7-12-23(22)19-21-9-4-3-5-10-21/h3-7,9-12,24H,2,8,13-20H2,1H3
InChIKeyQVRUVHRTZLSWDR-UHFFFAOYSA-N
XLogP4.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
ethyl 1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
CID 6603291
ethyl (3R)-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine-3-carboxylate
CID 40800660
ethyl 1-(3-phenylpropyl)pyrrolidine-3-carboxylate
CID 139211005
ethyl (3S)-1-[2-(benzylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532808
ethyl 1-(5,5-diphenylpent-4-enyl)piperidine-3-carboxylate
CID 54436757
ethyl (3S)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidine-3-carboxylate
CID 103785584
ethyl 1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylate
CID 6459024
ethyl (3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylate
CID 131719893
[(3R)-1-[2-[(2-benzylphenyl)methoxy]ethyl]piperidin-3-yl] propanoate;hydrochloride
CID 174365646
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
ethyl 1-(naphthalen-1-ylmethyl)piperidine-3-carboxylate
CID 2838593

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(2-benzylphenyl)ethoxy]ethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(2-benzylphenyl)ethoxy]ethyl]piperidine-3-carboxylate (CID 57031215) is ethyl 1-[2-[2-(2-benzylphenyl)ethoxy]ethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(2-benzylphenyl)ethoxy]ethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(2-benzylphenyl)ethoxy]ethyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CCOCCc2ccccc2Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-[2-[2-(2-benzylphenyl)ethoxy]ethyl]piperidine-3-carboxylate?
The InChIKey is QVRUVHRTZLSWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3/c1-2-29-25(27)24-13-8-15-26(20-24)16-18-28-17-14-22-11-6-7-12-23(22)19-21-9-4-3-5-10-21/h3-7,9-12,24H,2,8,13-20H2,1H3.
What are the key properties of ethyl 1-[2-[2-(2-benzylphenyl)ethoxy]ethyl]piperidine-3-carboxylate?
ethyl 1-[2-[2-(2-benzylphenyl)ethoxy]ethyl]piperidine-3-carboxylate has a molecular weight of 395.54 g/mol, XLogP of 4.11, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(2-benzylphenyl)ethoxy]ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 57031215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).