[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

C20H27NO5 — CID 6146571

IUPAC[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCC(=O)N2C(C)CCCC2C)c1
InChIInChI=1S/C20H27NO5/c1-14-6-5-7-15(2)21(14)19(22)13-26-20(23)11-8-16-12-17(24-3)9-10-18(16)25-4/h8-12,14-15H,5-7,13H2,1-4H3/b11-8+
InChIKeySAIJXZMEVQKLTI-DHZHZOJOSA-N
MW361.44 g/mol
LogP3.05
Rot. Bonds6

About [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 6146571) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID6146571
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCC(=O)N2C(C)CCCC2C)c1
InChIInChI=1S/C20H27NO5/c1-14-6-5-7-15(2)21(14)19(22)13-26-20(23)11-8-16-12-17(24-3)9-10-18(16)25-4/h8-12,14-15H,5-7,13H2,1-4H3/b11-8+
InChIKeySAIJXZMEVQKLTI-DHZHZOJOSA-N
XLogP3.05
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (CID 6146571) is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is COc1ccc(OC)c(/C=C/C(=O)OCC(=O)N2C(C)CCCC2C)c1.
What is the InChIKey of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is SAIJXZMEVQKLTI-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H27NO5/c1-14-6-5-7-15(2)21(14)19(22)13-26-20(23)11-8-16-12-17(24-3)9-10-18(16)25-4/h8-12,14-15H,5-7,13H2,1-4H3/b11-8+.
What are the key properties of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 361.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6146571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).