2-methoxy-5-[2-(4-methylpiperidin-1-yl)acetyl]benzoic acid

C16H21NO4 — CID 82052341

IUPAC2-methoxy-5-[2-(4-methylpiperidin-1-yl)acetyl]benzoic acid
SMILESCOc1ccc(C(=O)CN2CCC(C)CC2)cc1C(=O)O
InChIInChI=1S/C16H21NO4/c1-11-5-7-17(8-6-11)10-14(18)12-3-4-15(21-2)13(9-12)16(19)20/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyXALVCIALCBLGEI-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.31
Rot. Bonds5

About 2-methoxy-5-[2-(4-methylpiperidin-1-yl)acetyl]benzoic acid

2-methoxy-5-[2-(4-methylpiperidin-1-yl)acetyl]benzoic acid (PubChem CID 82052341) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-methoxy-5-[2-(4-methylpiperidin-1-yl)acetyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[2-(4-methylpiperidin-1-yl)acetyl]benzoic acid
PubChem CID82052341
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-methoxy-5-[2-(4-methylpiperidin-1-yl)acetyl]benzoic acid
SMILESCOc1ccc(C(=O)CN2CCC(C)CC2)cc1C(=O)O
InChIInChI=1S/C16H21NO4/c1-11-5-7-17(8-6-11)10-14(18)12-3-4-15(21-2)13(9-12)16(19)20/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyXALVCIALCBLGEI-UHFFFAOYSA-N
XLogP2.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-fluoro-2-methoxyphenyl)-2-(4-methylpiperidin-1-yl)ethanone
CID 43228143
1-(3-chloro-4-methoxyphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one
CID 82052845
2-(4-methylpiperidin-1-yl)-1-(3-methyl-4-propoxyphenyl)ethanone
CID 82051417
4-methoxy-3-(2-piperidin-1-ylacetyl)benzoic acid
CID 82052295
4-methoxy-3-[(4-methylpiperidin-1-yl)methyl]benzoic acid
CID 62019516
1-(2-methoxynaphthalen-1-yl)-2-(4-methylpiperidin-1-yl)ethanone
CID 82050994
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 43227598
2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone
CID 110830029
1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 63165013
2-(4-acetylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)ethanone
CID 110368777
1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one
CID 62050465
2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid
CID 82052354

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[2-(4-methylpiperidin-1-yl)acetyl]benzoic acid?
The IUPAC name of 2-methoxy-5-[2-(4-methylpiperidin-1-yl)acetyl]benzoic acid (CID 82052341) is 2-methoxy-5-[2-(4-methylpiperidin-1-yl)acetyl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[2-(4-methylpiperidin-1-yl)acetyl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[2-(4-methylpiperidin-1-yl)acetyl]benzoic acid is COc1ccc(C(=O)CN2CCC(C)CC2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[2-(4-methylpiperidin-1-yl)acetyl]benzoic acid?
The InChIKey is XALVCIALCBLGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-5-7-17(8-6-11)10-14(18)12-3-4-15(21-2)13(9-12)16(19)20/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,20).
What are the key properties of 2-methoxy-5-[2-(4-methylpiperidin-1-yl)acetyl]benzoic acid?
2-methoxy-5-[2-(4-methylpiperidin-1-yl)acetyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[2-(4-methylpiperidin-1-yl)acetyl]benzoic acid is sourced from PubChem (CID 82052341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).