ethyl 2-[3-(4-benzhydryloxybutyl)piperidin-4-ylidene]acetate

C26H33NO3 — CID 67628655

IUPACethyl 2-[3-(4-benzhydryloxybutyl)piperidin-4-ylidene]acetate
SMILESCCOC(=O)C=C1CCNCC1CCCCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H33NO3/c1-2-29-25(28)19-23-16-17-27-20-24(23)15-9-10-18-30-26(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-8,11-14,19,24,26-27H,2,9-10,15-18,20H2,1H3
InChIKeyGYLVJKOMCWJOGB-UHFFFAOYSA-N
MW407.55 g/mol
LogP5.06
Rot. Bonds10

About ethyl 2-[3-(4-benzhydryloxybutyl)piperidin-4-ylidene]acetate

ethyl 2-[3-(4-benzhydryloxybutyl)piperidin-4-ylidene]acetate (PubChem CID 67628655) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is ethyl 2-[3-(4-benzhydryloxybutyl)piperidin-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-benzhydryloxybutyl)piperidin-4-ylidene]acetate
PubChem CID67628655
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Nameethyl 2-[3-(4-benzhydryloxybutyl)piperidin-4-ylidene]acetate
SMILESCCOC(=O)C=C1CCNCC1CCCCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H33NO3/c1-2-29-25(28)19-23-16-17-27-20-24(23)15-9-10-18-30-26(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-8,11-14,19,24,26-27H,2,9-10,15-18,20H2,1H3
InChIKeyGYLVJKOMCWJOGB-UHFFFAOYSA-N
XLogP5.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-benzhydryloxybutyl)piperidin-4-ylidene]acetate?
The IUPAC name of ethyl 2-[3-(4-benzhydryloxybutyl)piperidin-4-ylidene]acetate (CID 67628655) is ethyl 2-[3-(4-benzhydryloxybutyl)piperidin-4-ylidene]acetate.
What is the SMILES notation for ethyl 2-[3-(4-benzhydryloxybutyl)piperidin-4-ylidene]acetate?
The canonical SMILES for ethyl 2-[3-(4-benzhydryloxybutyl)piperidin-4-ylidene]acetate is CCOC(=O)C=C1CCNCC1CCCCOC(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-[3-(4-benzhydryloxybutyl)piperidin-4-ylidene]acetate?
The InChIKey is GYLVJKOMCWJOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO3/c1-2-29-25(28)19-23-16-17-27-20-24(23)15-9-10-18-30-26(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-8,11-14,19,24,26-27H,2,9-10,15-18,20H2,1H3.
What are the key properties of ethyl 2-[3-(4-benzhydryloxybutyl)piperidin-4-ylidene]acetate?
ethyl 2-[3-(4-benzhydryloxybutyl)piperidin-4-ylidene]acetate has a molecular weight of 407.55 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-benzhydryloxybutyl)piperidin-4-ylidene]acetate is sourced from PubChem (CID 67628655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).