ethane;1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-one

C22H30N2O4 — CID 142818332

IUPACethane;1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-one
SMILESCC.COc1cc(-c2cc(CN3CCC(=O)CC3)ccn2)cc(OC)c1OC
InChIInChI=1S/C20H24N2O4.C2H6/c1-24-18-11-15(12-19(25-2)20(18)26-3)17-10-14(4-7-21-17)13-22-8-5-16(23)6-9-22;1-2/h4,7,10-12H,5-6,8-9,13H2,1-3H3;1-2H3
InChIKeyKBLIUCTXUJPDQS-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.97
Rot. Bonds6

About ethane;1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-one

ethane;1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-one (PubChem CID 142818332) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is ethane;1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-one.

Molecular Properties

Compound Nameethane;1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-one
PubChem CID142818332
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Nameethane;1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-one
SMILESCC.COc1cc(-c2cc(CN3CCC(=O)CC3)ccn2)cc(OC)c1OC
InChIInChI=1S/C20H24N2O4.C2H6/c1-24-18-11-15(12-19(25-2)20(18)26-3)17-10-14(4-7-21-17)13-22-8-5-16(23)6-9-22;1-2/h4,7,10-12H,5-6,8-9,13H2,1-3H3;1-2H3
InChIKeyKBLIUCTXUJPDQS-UHFFFAOYSA-N
XLogP3.97
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethane;1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(piperidin-1-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyridine;tetrahydrochloride
CID 141070239
ethane;3-methoxy-5-[4-[[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol
CID 142882142
4-[(4-methylpiperidin-1-yl)methyl]-2-(3,4,5-trimethoxyphenyl)pyridine
CID 21338831
1-[(5,6,7-trimethoxynaphthalen-2-yl)methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
CID 18546806
phenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 18546829
1-[[2-(3,5-dimethyl-4-propan-2-yloxyphenyl)-4-pyridinyl]methyl]piperidin-4-one
CID 21352300
(3S)-N-methyl-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine
CID 12043144
(3S)-N-methyl-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine;tetrahydrochloride
CID 68918610
1-[(E)-5-phenylpent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
CID 18546847
N-benzyl-1-[[2-(3,5-dimethoxy-4-methylphenyl)-4-pyridinyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 142906223
1-[5-(4-fluorophenyl)pent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
CID 69180728
1-[(E)-5-(4-fluorophenyl)pent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
CID 18546820

Frequently Asked Questions

What is the IUPAC name of ethane;1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-one?
The IUPAC name of ethane;1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-one (CID 142818332) is ethane;1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-one.
What is the SMILES notation for ethane;1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-one?
The canonical SMILES for ethane;1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-one is CC.COc1cc(-c2cc(CN3CCC(=O)CC3)ccn2)cc(OC)c1OC.
What is the InChIKey of ethane;1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-one?
The InChIKey is KBLIUCTXUJPDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4.C2H6/c1-24-18-11-15(12-19(25-2)20(18)26-3)17-10-14(4-7-21-17)13-22-8-5-16(23)6-9-22;1-2/h4,7,10-12H,5-6,8-9,13H2,1-3H3;1-2H3.
What are the key properties of ethane;1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-one?
ethane;1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-one has a molecular weight of 386.49 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-one is sourced from PubChem (CID 142818332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).