ethyl (3R)-1-[2-[(2-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethyl]piperidine-3-carboxylate

C26H32N2O3 — CID 54388268

IUPACethyl (3R)-1-[2-[(2-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCON=C2c3ccccc3CCC2c2ccccc2)C1
InChIInChI=1S/C26H32N2O3/c1-2-30-26(29)22-12-8-16-28(19-22)17-18-31-27-25-23-13-7-6-11-21(23)14-15-24(25)20-9-4-3-5-10-20/h3-7,9-11,13,22,24H,2,8,12,14-19H2,1H3/t22-,24?/m1/s1
InChIKeyVEUSCKWMXXHWHQ-LETIRJCYSA-N
MW420.55 g/mol
LogP4.41
Rot. Bonds7

About ethyl (3R)-1-[2-[(2-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-[(2-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethyl]piperidine-3-carboxylate (PubChem CID 54388268) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[(2-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[(2-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethyl]piperidine-3-carboxylate
PubChem CID54388268
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Nameethyl (3R)-1-[2-[(2-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCON=C2c3ccccc3CCC2c2ccccc2)C1
InChIInChI=1S/C26H32N2O3/c1-2-30-26(29)22-12-8-16-28(19-22)17-18-31-27-25-23-13-7-6-11-21(23)14-15-24(25)20-9-4-3-5-10-20/h3-7,9-11,13,22,24H,2,8,12,14-19H2,1H3/t22-,24?/m1/s1
InChIKeyVEUSCKWMXXHWHQ-LETIRJCYSA-N
XLogP4.41
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.41
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[(2-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[(2-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethyl]piperidine-3-carboxylate (CID 54388268) is ethyl (3R)-1-[2-[(2-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[(2-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[(2-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CCON=C2c3ccccc3CCC2c2ccccc2)C1.
What is the InChIKey of ethyl (3R)-1-[2-[(2-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethyl]piperidine-3-carboxylate?
The InChIKey is VEUSCKWMXXHWHQ-LETIRJCYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-2-30-26(29)22-12-8-16-28(19-22)17-18-31-27-25-23-13-7-6-11-21(23)14-15-24(25)20-9-4-3-5-10-20/h3-7,9-11,13,22,24H,2,8,12,14-19H2,1H3/t22-,24?/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[(2-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[(2-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethyl]piperidine-3-carboxylate has a molecular weight of 420.55 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-[(2-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethyl]piperidine-3-carboxylate is sourced from PubChem (CID 54388268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).