2-(4-cyano-1-methylpiperidin-4-yl)ethyl hexanoate

C15H26N2O2 — CID 174645989

IUPAC2-(4-cyano-1-methylpiperidin-4-yl)ethyl hexanoate
SMILESCCCCCC(=O)OCCC1(C#N)CCN(C)CC1
InChIInChI=1S/C15H26N2O2/c1-3-4-5-6-14(18)19-12-9-15(13-16)7-10-17(2)11-8-15/h3-12H2,1-2H3
InChIKeyJXGOMQKZYXSUJA-UHFFFAOYSA-N
MW266.38 g/mol
LogP2.74
Rot. Bonds7

About 2-(4-cyano-1-methylpiperidin-4-yl)ethyl hexanoate

2-(4-cyano-1-methylpiperidin-4-yl)ethyl hexanoate (PubChem CID 174645989) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-(4-cyano-1-methylpiperidin-4-yl)ethyl hexanoate.

Molecular Properties

Compound Name2-(4-cyano-1-methylpiperidin-4-yl)ethyl hexanoate
PubChem CID174645989
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name2-(4-cyano-1-methylpiperidin-4-yl)ethyl hexanoate
SMILESCCCCCC(=O)OCCC1(C#N)CCN(C)CC1
InChIInChI=1S/C15H26N2O2/c1-3-4-5-6-14(18)19-12-9-15(13-16)7-10-17(2)11-8-15/h3-12H2,1-2H3
InChIKeyJXGOMQKZYXSUJA-UHFFFAOYSA-N
XLogP2.74
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.74
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

bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
pentyl hexanoate
CID 10886
2-piperidin-1-ylethyl hexanoate
CID 59204070
2-piperidin-1-ylethyl heptadecanoate
CID 118631056
octadecyl octanoate;octyl octanoate
CID 161346280
decyl decanoate
CID 158095494
butyl dodecanoate;stannane
CID 173127459
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407
dioctyl tridecanedioate
CID 54130033
18-pentadecanoyloxyoctadecyl pentadecanoate
CID 170848245

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-1-methylpiperidin-4-yl)ethyl hexanoate?
The IUPAC name of 2-(4-cyano-1-methylpiperidin-4-yl)ethyl hexanoate (CID 174645989) is 2-(4-cyano-1-methylpiperidin-4-yl)ethyl hexanoate.
What is the SMILES notation for 2-(4-cyano-1-methylpiperidin-4-yl)ethyl hexanoate?
The canonical SMILES for 2-(4-cyano-1-methylpiperidin-4-yl)ethyl hexanoate is CCCCCC(=O)OCCC1(C#N)CCN(C)CC1.
What is the InChIKey of 2-(4-cyano-1-methylpiperidin-4-yl)ethyl hexanoate?
The InChIKey is JXGOMQKZYXSUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-3-4-5-6-14(18)19-12-9-15(13-16)7-10-17(2)11-8-15/h3-12H2,1-2H3.
What are the key properties of 2-(4-cyano-1-methylpiperidin-4-yl)ethyl hexanoate?
2-(4-cyano-1-methylpiperidin-4-yl)ethyl hexanoate has a molecular weight of 266.38 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-1-methylpiperidin-4-yl)ethyl hexanoate is sourced from PubChem (CID 174645989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).