ethyl 4-[4-[2-(1,3-dioxan-2-yl)ethylidene]piperidin-1-yl]benzoate

C20H27NO4 — CID 22730063

IUPACethyl 4-[4-[2-(1,3-dioxan-2-yl)ethylidene]piperidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC(=CCC3OCCCO3)CC2)cc1
InChIInChI=1S/C20H27NO4/c1-2-23-20(22)17-5-7-18(8-6-17)21-12-10-16(11-13-21)4-9-19-24-14-3-15-25-19/h4-8,19H,2-3,9-15H2,1H3
InChIKeyDUZPSIALYRSATK-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.54
Rot. Bonds5

About ethyl 4-[4-[2-(1,3-dioxan-2-yl)ethylidene]piperidin-1-yl]benzoate

ethyl 4-[4-[2-(1,3-dioxan-2-yl)ethylidene]piperidin-1-yl]benzoate (PubChem CID 22730063) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl 4-[4-[2-(1,3-dioxan-2-yl)ethylidene]piperidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-(1,3-dioxan-2-yl)ethylidene]piperidin-1-yl]benzoate
PubChem CID22730063
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nameethyl 4-[4-[2-(1,3-dioxan-2-yl)ethylidene]piperidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC(=CCC3OCCCO3)CC2)cc1
InChIInChI=1S/C20H27NO4/c1-2-23-20(22)17-5-7-18(8-6-17)21-12-10-16(11-13-21)4-9-19-24-14-3-15-25-19/h4-8,19H,2-3,9-15H2,1H3
InChIKeyDUZPSIALYRSATK-UHFFFAOYSA-N
XLogP3.54
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-[4-[[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]methylidene]piperidin-1-yl]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(1,3-dioxan-2-yl)ethylidene]piperidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[2-(1,3-dioxan-2-yl)ethylidene]piperidin-1-yl]benzoate (CID 22730063) is ethyl 4-[4-[2-(1,3-dioxan-2-yl)ethylidene]piperidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[2-(1,3-dioxan-2-yl)ethylidene]piperidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[2-(1,3-dioxan-2-yl)ethylidene]piperidin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCC(=CCC3OCCCO3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[2-(1,3-dioxan-2-yl)ethylidene]piperidin-1-yl]benzoate?
The InChIKey is DUZPSIALYRSATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-2-23-20(22)17-5-7-18(8-6-17)21-12-10-16(11-13-21)4-9-19-24-14-3-15-25-19/h4-8,19H,2-3,9-15H2,1H3.
What are the key properties of ethyl 4-[4-[2-(1,3-dioxan-2-yl)ethylidene]piperidin-1-yl]benzoate?
ethyl 4-[4-[2-(1,3-dioxan-2-yl)ethylidene]piperidin-1-yl]benzoate has a molecular weight of 345.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-(1,3-dioxan-2-yl)ethylidene]piperidin-1-yl]benzoate is sourced from PubChem (CID 22730063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).