diethyl 5-(4-methoxyphenyl)-3-piperidin-1-ylbenzene-1,2-dicarboxylate

C24H29NO5 — CID 122389685

IUPACdiethyl 5-(4-methoxyphenyl)-3-piperidin-1-ylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)cc(N2CCCCC2)c1C(=O)OCC
InChIInChI=1S/C24H29NO5/c1-4-29-23(26)20-15-18(17-9-11-19(28-3)12-10-17)16-21(22(20)24(27)30-5-2)25-13-7-6-8-14-25/h9-12,15-16H,4-8,13-14H2,1-3H3
InChIKeyMBZOEQMDDJRHCB-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.71
Rot. Bonds7

About diethyl 5-(4-methoxyphenyl)-3-piperidin-1-ylbenzene-1,2-dicarboxylate

diethyl 5-(4-methoxyphenyl)-3-piperidin-1-ylbenzene-1,2-dicarboxylate (PubChem CID 122389685) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is diethyl 5-(4-methoxyphenyl)-3-piperidin-1-ylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(4-methoxyphenyl)-3-piperidin-1-ylbenzene-1,2-dicarboxylate
PubChem CID122389685
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Namediethyl 5-(4-methoxyphenyl)-3-piperidin-1-ylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)cc(N2CCCCC2)c1C(=O)OCC
InChIInChI=1S/C24H29NO5/c1-4-29-23(26)20-15-18(17-9-11-19(28-3)12-10-17)16-21(22(20)24(27)30-5-2)25-13-7-6-8-14-25/h9-12,15-16H,4-8,13-14H2,1-3H3
InChIKeyMBZOEQMDDJRHCB-UHFFFAOYSA-N
XLogP4.71
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-(4-methoxyphenyl)-3-piperidin-1-ylbenzene-1,2-dicarboxylate?
The IUPAC name of diethyl 5-(4-methoxyphenyl)-3-piperidin-1-ylbenzene-1,2-dicarboxylate (CID 122389685) is diethyl 5-(4-methoxyphenyl)-3-piperidin-1-ylbenzene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 5-(4-methoxyphenyl)-3-piperidin-1-ylbenzene-1,2-dicarboxylate?
The canonical SMILES for diethyl 5-(4-methoxyphenyl)-3-piperidin-1-ylbenzene-1,2-dicarboxylate is CCOC(=O)c1cc(-c2ccc(OC)cc2)cc(N2CCCCC2)c1C(=O)OCC.
What is the InChIKey of diethyl 5-(4-methoxyphenyl)-3-piperidin-1-ylbenzene-1,2-dicarboxylate?
The InChIKey is MBZOEQMDDJRHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-4-29-23(26)20-15-18(17-9-11-19(28-3)12-10-17)16-21(22(20)24(27)30-5-2)25-13-7-6-8-14-25/h9-12,15-16H,4-8,13-14H2,1-3H3.
What are the key properties of diethyl 5-(4-methoxyphenyl)-3-piperidin-1-ylbenzene-1,2-dicarboxylate?
diethyl 5-(4-methoxyphenyl)-3-piperidin-1-ylbenzene-1,2-dicarboxylate has a molecular weight of 411.50 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(4-methoxyphenyl)-3-piperidin-1-ylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 122389685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).