2-[2-(1-benzoylpiperidin-4-yl)ethyl]-6-hydroxy-4-methoxybenzoic acid

C22H25NO5 — CID 162354075

IUPAC2-[2-(1-benzoylpiperidin-4-yl)ethyl]-6-hydroxy-4-methoxybenzoic acid
SMILESCOc1cc(O)c(C(=O)O)c(CCC2CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C22H25NO5/c1-28-18-13-17(20(22(26)27)19(24)14-18)8-7-15-9-11-23(12-10-15)21(25)16-5-3-2-4-6-16/h2-6,13-15,24H,7-12H2,1H3,(H,26,27)
InChIKeyBJJXULRNOIRFGJ-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.58
Rot. Bonds6

About 2-[2-(1-benzoylpiperidin-4-yl)ethyl]-6-hydroxy-4-methoxybenzoic acid

2-[2-(1-benzoylpiperidin-4-yl)ethyl]-6-hydroxy-4-methoxybenzoic acid (PubChem CID 162354075) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-[2-(1-benzoylpiperidin-4-yl)ethyl]-6-hydroxy-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[2-(1-benzoylpiperidin-4-yl)ethyl]-6-hydroxy-4-methoxybenzoic acid
PubChem CID162354075
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name2-[2-(1-benzoylpiperidin-4-yl)ethyl]-6-hydroxy-4-methoxybenzoic acid
SMILESCOc1cc(O)c(C(=O)O)c(CCC2CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C22H25NO5/c1-28-18-13-17(20(22(26)27)19(24)14-18)8-7-15-9-11-23(12-10-15)21(25)16-5-3-2-4-6-16/h2-6,13-15,24H,7-12H2,1H3,(H,26,27)
InChIKeyBJJXULRNOIRFGJ-UHFFFAOYSA-N
XLogP3.58
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[3-[1-(3-methoxybenzoyl)piperidin-4-yl]propyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 23790808
3-(1-benzoylpiperidin-4-yl)-N-(3-methoxyphenyl)propanamide
CID 91903809
[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 47017711
phenyl-[4-(3-phenylpropyl)piperidin-1-yl]methanone
CID 168948503
[4-(methylaminomethyl)piperidin-1-yl]-phenylmethanone
CID 22983162
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
[4-[(2-methylpropan-2-yl)oxymethyl]piperidin-1-yl]-phenylmethanone
CID 142340211
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
(4-ethylazepan-1-yl)-phenylmethanone
CID 23381477
[4-[2-(azetidin-3-yl)ethyl]piperidin-1-yl]-phenylmethanone
CID 90953914
3-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 46669783
N-[2-(1-benzoylpiperidin-4-yl)ethyl]-2,2-dimethylpropanamide
CID 46378993

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzoylpiperidin-4-yl)ethyl]-6-hydroxy-4-methoxybenzoic acid?
The IUPAC name of 2-[2-(1-benzoylpiperidin-4-yl)ethyl]-6-hydroxy-4-methoxybenzoic acid (CID 162354075) is 2-[2-(1-benzoylpiperidin-4-yl)ethyl]-6-hydroxy-4-methoxybenzoic acid.
What is the SMILES notation for 2-[2-(1-benzoylpiperidin-4-yl)ethyl]-6-hydroxy-4-methoxybenzoic acid?
The canonical SMILES for 2-[2-(1-benzoylpiperidin-4-yl)ethyl]-6-hydroxy-4-methoxybenzoic acid is COc1cc(O)c(C(=O)O)c(CCC2CCN(C(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 2-[2-(1-benzoylpiperidin-4-yl)ethyl]-6-hydroxy-4-methoxybenzoic acid?
The InChIKey is BJJXULRNOIRFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-28-18-13-17(20(22(26)27)19(24)14-18)8-7-15-9-11-23(12-10-15)21(25)16-5-3-2-4-6-16/h2-6,13-15,24H,7-12H2,1H3,(H,26,27).
What are the key properties of 2-[2-(1-benzoylpiperidin-4-yl)ethyl]-6-hydroxy-4-methoxybenzoic acid?
2-[2-(1-benzoylpiperidin-4-yl)ethyl]-6-hydroxy-4-methoxybenzoic acid has a molecular weight of 383.44 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzoylpiperidin-4-yl)ethyl]-6-hydroxy-4-methoxybenzoic acid is sourced from PubChem (CID 162354075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).