3-methyl-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid

C17H25NO2 — CID 114597360

IUPAC3-methyl-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1CN1CC(C)CC(C)C1C
InChIInChI=1S/C17H25NO2/c1-11-7-12(2)14(4)18(9-11)10-16-6-5-15(17(19)20)8-13(16)3/h5-6,8,11-12,14H,7,9-10H2,1-4H3,(H,19,20)
InChIKeyXYUBVXLLVLDCMG-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.56
Rot. Bonds3

About 3-methyl-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid

3-methyl-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid (PubChem CID 114597360) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-methyl-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
PubChem CID114597360
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-methyl-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1CN1CC(C)CC(C)C1C
InChIInChI=1S/C17H25NO2/c1-11-7-12(2)14(4)18(9-11)10-16-6-5-15(17(19)20)8-13(16)3/h5-6,8,11-12,14H,7,9-10H2,1-4H3,(H,19,20)
InChIKeyXYUBVXLLVLDCMG-UHFFFAOYSA-N
XLogP3.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
CID 114593971
3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
CID 114597359
4-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483161
4-bromo-2-methyl-6-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenol
CID 114598012
1-methyl-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]pyrazole-4-carboxylic acid
CID 114593998
3-methyl-4-[(2-propylpiperidin-1-yl)methyl]benzoic acid
CID 114485591
4-fluoro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenol
CID 103275846
3-amino-4-[(3,5-dimethylpiperidin-1-yl)methyl]benzoic acid
CID 82165851
2-methyl-1-phenyl-3-(2,3,5-trimethylpiperidin-1-yl)propan-1-one
CID 114596662
4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic acid
CID 114485539
4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid
CID 114485403
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-methyl-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid (CID 114597360) is 3-methyl-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid is Cc1cc(C(=O)O)ccc1CN1CC(C)CC(C)C1C.
What is the InChIKey of 3-methyl-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid?
The InChIKey is XYUBVXLLVLDCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-11-7-12(2)14(4)18(9-11)10-16-6-5-15(17(19)20)8-13(16)3/h5-6,8,11-12,14H,7,9-10H2,1-4H3,(H,19,20).
What are the key properties of 3-methyl-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid?
3-methyl-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 114597360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).