2-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid

C23H28N2O3 — CID 110120212

IUPAC2-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCC(C)(C)C(=O)N1CCC(Cc2ccnc(-c3ccccc3C(=O)O)c2)CC1
InChIInChI=1S/C23H28N2O3/c1-23(2,3)22(28)25-12-9-16(10-13-25)14-17-8-11-24-20(15-17)18-6-4-5-7-19(18)21(26)27/h4-8,11,15-16H,9-10,12-14H2,1-3H3,(H,26,27)
InChIKeyMKHYNWDSJKHEFF-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.27
Rot. Bonds4

About 2-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid

2-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid (PubChem CID 110120212) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid
PubChem CID110120212
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name2-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCC(C)(C)C(=O)N1CCC(Cc2ccnc(-c3ccccc3C(=O)O)c2)CC1
InChIInChI=1S/C23H28N2O3/c1-23(2,3)22(28)25-12-9-16(10-13-25)14-17-8-11-24-20(15-17)18-6-4-5-7-19(18)21(26)27/h4-8,11,15-16H,9-10,12-14H2,1-3H3,(H,26,27)
InChIKeyMKHYNWDSJKHEFF-UHFFFAOYSA-N
XLogP4.27
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid
CID 110120329
2-[6-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 125014558
1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110102478
1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 142714451
2-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-4-yl]benzoic acid
CID 118741461
2,2-dimethyl-1-[4-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one
CID 110102094
2-amino-1-(4-benzylpiperidin-1-yl)-2-cyclopropylpropan-1-one
CID 60866270
1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
CID 108959874
(4-benzylpiperidin-1-yl)-[2-(methylamino)-3-pyridinyl]methanone
CID 84575153
methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyridine-2-carboxylate
CID 164602310
1-(4-benzylpiperidin-1-yl)-2-(ethylamino)-2-methylpropan-1-one
CID 62833273
3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 124961442

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid (CID 110120212) is 2-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid is CC(C)(C)C(=O)N1CCC(Cc2ccnc(-c3ccccc3C(=O)O)c2)CC1.
What is the InChIKey of 2-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid?
The InChIKey is MKHYNWDSJKHEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-23(2,3)22(28)25-12-9-16(10-13-25)14-17-8-11-24-20(15-17)18-6-4-5-7-19(18)21(26)27/h4-8,11,15-16H,9-10,12-14H2,1-3H3,(H,26,27).
What are the key properties of 2-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid?
2-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid has a molecular weight of 380.49 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 110120212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).