ethyl 2-naphthalen-1-yl-8-piperidin-1-yloctanoate

C25H35NO2 — CID 21245878

IUPACethyl 2-naphthalen-1-yl-8-piperidin-1-yloctanoate
SMILESCCOC(=O)C(CCCCCCN1CCCCC1)c1cccc2ccccc12
InChIInChI=1S/C25H35NO2/c1-2-28-25(27)24(23-17-12-14-21-13-7-8-15-22(21)23)16-6-3-4-9-18-26-19-10-5-11-20-26/h7-8,12-15,17,24H,2-6,9-11,16,18-20H2,1H3
InChIKeyOEEQMEOKNCYKDQ-UHFFFAOYSA-N
MW381.56 g/mol
LogP5.92
Rot. Bonds10

About ethyl 2-naphthalen-1-yl-8-piperidin-1-yloctanoate

ethyl 2-naphthalen-1-yl-8-piperidin-1-yloctanoate (PubChem CID 21245878) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is ethyl 2-naphthalen-1-yl-8-piperidin-1-yloctanoate.

Molecular Properties

Compound Nameethyl 2-naphthalen-1-yl-8-piperidin-1-yloctanoate
PubChem CID21245878
Molecular FormulaC25H35NO2
Molecular Weight381.56 g/mol
Exact Mass381.27
IUPAC Nameethyl 2-naphthalen-1-yl-8-piperidin-1-yloctanoate
SMILESCCOC(=O)C(CCCCCCN1CCCCC1)c1cccc2ccccc12
InChIInChI=1S/C25H35NO2/c1-2-28-25(27)24(23-17-12-14-21-13-7-8-15-22(21)23)16-6-3-4-9-18-26-19-10-5-11-20-26/h7-8,12-15,17,24H,2-6,9-11,16,18-20H2,1H3
InChIKeyOEEQMEOKNCYKDQ-UHFFFAOYSA-N
XLogP5.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-naphthalen-1-yldodecanoic acid
CID 23333439
(2-naphthalen-1-yl-4-piperidin-1-ylbutyl) 4-chlorobenzoate;hydrochloride
CID 3088877
ethyl 2-(2-chlorophenyl)hexanoate
CID 142202893
2-naphthalen-1-ylhexanoyl chloride
CID 131880950
ethyl 2-(2-amino-3-methylphenyl)octanoate
CID 106987977
1-naphthalen-1-yl-6-piperidin-1-ylhexan-1-one
CID 54160942
1-(4-naphthalen-1-yloxybutyl)azepane
CID 2195259
diethyl 2-(3-piperidin-1-ylpropyl)butanedioate
CID 90300751
CID 21267009
CID 21267009
ethyl (4S)-4-naphthalen-1-yl-3-oxohexanoate
CID 129382267
2-naphthalen-1-ylpentanoate
CID 154825316
(1S)-1-naphthalen-1-yl-2-piperidin-1-ylethanol
CID 117063130

Frequently Asked Questions

What is the IUPAC name of ethyl 2-naphthalen-1-yl-8-piperidin-1-yloctanoate?
The IUPAC name of ethyl 2-naphthalen-1-yl-8-piperidin-1-yloctanoate (CID 21245878) is ethyl 2-naphthalen-1-yl-8-piperidin-1-yloctanoate.
What is the SMILES notation for ethyl 2-naphthalen-1-yl-8-piperidin-1-yloctanoate?
The canonical SMILES for ethyl 2-naphthalen-1-yl-8-piperidin-1-yloctanoate is CCOC(=O)C(CCCCCCN1CCCCC1)c1cccc2ccccc12.
What is the InChIKey of ethyl 2-naphthalen-1-yl-8-piperidin-1-yloctanoate?
The InChIKey is OEEQMEOKNCYKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO2/c1-2-28-25(27)24(23-17-12-14-21-13-7-8-15-22(21)23)16-6-3-4-9-18-26-19-10-5-11-20-26/h7-8,12-15,17,24H,2-6,9-11,16,18-20H2,1H3.
What are the key properties of ethyl 2-naphthalen-1-yl-8-piperidin-1-yloctanoate?
ethyl 2-naphthalen-1-yl-8-piperidin-1-yloctanoate has a molecular weight of 381.56 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-naphthalen-1-yl-8-piperidin-1-yloctanoate is sourced from PubChem (CID 21245878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).