ethyl (2E)-2-(1-benzylpiperidin-2-ylidene)acetate

C16H21NO2 — CID 10377865

IUPACethyl (2E)-2-(1-benzylpiperidin-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCCCN1Cc1ccccc1
InChIInChI=1S/C16H21NO2/c1-2-19-16(18)12-15-10-6-7-11-17(15)13-14-8-4-3-5-9-14/h3-5,8-9,12H,2,6-7,10-11,13H2,1H3/b15-12+
InChIKeyUICPNDAIEQWKHD-NTCAYCPXSA-N
MW259.35 g/mol
LogP3.12
Rot. Bonds4

About ethyl (2E)-2-(1-benzylpiperidin-2-ylidene)acetate

ethyl (2E)-2-(1-benzylpiperidin-2-ylidene)acetate (PubChem CID 10377865) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl (2E)-2-(1-benzylpiperidin-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(1-benzylpiperidin-2-ylidene)acetate
PubChem CID10377865
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nameethyl (2E)-2-(1-benzylpiperidin-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCCCN1Cc1ccccc1
InChIInChI=1S/C16H21NO2/c1-2-19-16(18)12-15-10-6-7-11-17(15)13-14-8-4-3-5-9-14/h3-5,8-9,12H,2,6-7,10-11,13H2,1H3/b15-12+
InChIKeyUICPNDAIEQWKHD-NTCAYCPXSA-N
XLogP3.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(1-benzylpiperidin-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(1-benzylpiperidin-2-ylidene)acetate (CID 10377865) is ethyl (2E)-2-(1-benzylpiperidin-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(1-benzylpiperidin-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(1-benzylpiperidin-2-ylidene)acetate is CCOC(=O)/C=C1\CCCCN1Cc1ccccc1.
What is the InChIKey of ethyl (2E)-2-(1-benzylpiperidin-2-ylidene)acetate?
The InChIKey is UICPNDAIEQWKHD-NTCAYCPXSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-19-16(18)12-15-10-6-7-11-17(15)13-14-8-4-3-5-9-14/h3-5,8-9,12H,2,6-7,10-11,13H2,1H3/b15-12+.
What are the key properties of ethyl (2E)-2-(1-benzylpiperidin-2-ylidene)acetate?
ethyl (2E)-2-(1-benzylpiperidin-2-ylidene)acetate has a molecular weight of 259.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(1-benzylpiperidin-2-ylidene)acetate is sourced from PubChem (CID 10377865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).