2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoic acid

C21H26N2O2 — CID 158085610

IUPAC2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoic acid
SMILESCc1cc(C)c(C(=O)O)c(C)c1CC1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H26N2O2/c1-14-12-15(2)20(21(24)25)16(3)18(14)13-17-7-10-23(11-8-17)19-6-4-5-9-22-19/h4-6,9,12,17H,7-8,10-11,13H2,1-3H3,(H,24,25)
InChIKeyFNMALFOQFFHWPE-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.16
Rot. Bonds4

About 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoic acid

2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoic acid (PubChem CID 158085610) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoic acid
PubChem CID158085610
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoic acid
SMILESCc1cc(C)c(C(=O)O)c(C)c1CC1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H26N2O2/c1-14-12-15(2)20(21(24)25)16(3)18(14)13-17-7-10-23(11-8-17)19-6-4-5-9-22-19/h4-6,9,12,17H,7-8,10-11,13H2,1-3H3,(H,24,25)
InChIKeyFNMALFOQFFHWPE-UHFFFAOYSA-N
XLogP4.16
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoate
CID 148682433
[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)methyl]phenyl]methanone
CID 161031497
2-(1-pyridin-2-ylpyrrolidin-3-yl)acetic acid
CID 66880578
1-(1-pyridin-2-ylpiperidin-4-yl)ethanone
CID 63845661
2,4,6-trimethyl-5-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxylic acid
CID 134499996
[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]phenyl]methanone;[(3S)-4-(5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]phenyl]methanone;[3-[[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-phenylpiperazin-1-yl]methanone;[3-[[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]methanone
CID 157053722
(1-pyridin-2-ylpiperidin-4-yl)methanamine;dihydrochloride
CID 140971287
2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide;methane
CID 162195113
1-(4-benzylpiperidin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8547000
N-ethyl-3-methyl-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]but-2-enamide
CID 71993309
1-(4-benzylpiperidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 109030337
2-(5-methyl-1H-imidazol-2-yl)-5-[(1-pyridin-2-ylpiperidin-4-yl)methyl]pyrazine
CID 110099748

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoic acid?
The IUPAC name of 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoic acid (CID 158085610) is 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoic acid?
The canonical SMILES for 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoic acid is Cc1cc(C)c(C(=O)O)c(C)c1CC1CCN(c2ccccn2)CC1.
What is the InChIKey of 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoic acid?
The InChIKey is FNMALFOQFFHWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-14-12-15(2)20(21(24)25)16(3)18(14)13-17-7-10-23(11-8-17)19-6-4-5-9-22-19/h4-6,9,12,17H,7-8,10-11,13H2,1-3H3,(H,24,25).
What are the key properties of 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoic acid?
2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoic acid has a molecular weight of 338.45 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 158085610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).