[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate

C24H29NO6 — CID 8013493

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C24H29NO6/c1-28-20-14-19(15-21(29-2)23(20)30-3)24(27)31-16-22(26)25-11-9-18(10-12-25)13-17-7-5-4-6-8-17/h4-8,14-15,18H,9-13,16H2,1-3H3
InChIKeyDTDRAPWCKSNZQT-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.35
Rot. Bonds8

About [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate (PubChem CID 8013493) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
PubChem CID8013493
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C24H29NO6/c1-28-20-14-19(15-21(29-2)23(20)30-3)24(27)31-16-22(26)25-11-9-18(10-12-25)13-17-7-5-4-6-8-17/h4-8,14-15,18H,9-13,16H2,1-3H3
InChIKeyDTDRAPWCKSNZQT-UHFFFAOYSA-N
XLogP3.35
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate (CID 8013493) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc(OC)c1OC.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is DTDRAPWCKSNZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6/c1-28-20-14-19(15-21(29-2)23(20)30-3)24(27)31-16-22(26)25-11-9-18(10-12-25)13-17-7-5-4-6-8-17/h4-8,14-15,18H,9-13,16H2,1-3H3.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 427.50 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 8013493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).