1-(2-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione

C17H23NO5 — CID 21027734

IUPAC1-(2-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
SMILESCOc1cc(C(=O)C(=O)N2CCCCC2C)cc(OC)c1OC
InChIInChI=1S/C17H23NO5/c1-11-7-5-6-8-18(11)17(20)15(19)12-9-13(21-2)16(23-4)14(10-12)22-3/h9-11H,5-8H2,1-4H3
InChIKeyRIAIVQCQKBDQMG-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.30
Rot. Bonds5

About 1-(2-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione

1-(2-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione (PubChem CID 21027734) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 1-(2-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(2-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
PubChem CID21027734
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name1-(2-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
SMILESCOc1cc(C(=O)C(=O)N2CCCCC2C)cc(OC)c1OC
InChIInChI=1S/C17H23NO5/c1-11-7-5-6-8-18(11)17(20)15(19)12-9-13(21-2)16(23-4)14(10-12)22-3/h9-11H,5-8H2,1-4H3
InChIKeyRIAIVQCQKBDQMG-UHFFFAOYSA-N
XLogP2.30
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-phenoxyphenyl)methyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 21027758
[2-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 119435295
(3-hydroxy-4-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 79672444
3-(5-amino-2,3-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82071334
(2-phenylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 119033998
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethoxy-4-methylbenzoate
CID 2505986
2-(3,4-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 4167532
(2S)-N-(3,4-dimethoxyphenyl)-2-methylpiperidine-1-carboxamide
CID 1474768
(2R)-2-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-1-carboxamide
CID 95279316
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 46627369
(5-ethyl-2-methoxyphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 95732304
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119468901

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-(2-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione (CID 21027734) is 1-(2-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(2-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-(2-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione is COc1cc(C(=O)C(=O)N2CCCCC2C)cc(OC)c1OC.
What is the InChIKey of 1-(2-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The InChIKey is RIAIVQCQKBDQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-11-7-5-6-8-18(11)17(20)15(19)12-9-13(21-2)16(23-4)14(10-12)22-3/h9-11H,5-8H2,1-4H3.
What are the key properties of 1-(2-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
1-(2-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione has a molecular weight of 321.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 21027734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).