4-[6-[4-(dimethylcarbamoyloxymethyl)piperidin-1-yl]-2-pyridinyl]benzoic acid

C21H25N3O4 — CID 162757329

IUPAC4-[6-[4-(dimethylcarbamoyloxymethyl)piperidin-1-yl]-2-pyridinyl]benzoic acid
SMILESCN(C)C(=O)OCC1CCN(c2cccc(-c3ccc(C(=O)O)cc3)n2)CC1
InChIInChI=1S/C21H25N3O4/c1-23(2)21(27)28-14-15-10-12-24(13-11-15)19-5-3-4-18(22-19)16-6-8-17(9-7-16)20(25)26/h3-9,15H,10-14H2,1-2H3,(H,25,26)
InChIKeyULYHLZXJDDOQTQ-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.36
Rot. Bonds5

About 4-[6-[4-(dimethylcarbamoyloxymethyl)piperidin-1-yl]-2-pyridinyl]benzoic acid

4-[6-[4-(dimethylcarbamoyloxymethyl)piperidin-1-yl]-2-pyridinyl]benzoic acid (PubChem CID 162757329) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-[6-[4-(dimethylcarbamoyloxymethyl)piperidin-1-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[4-(dimethylcarbamoyloxymethyl)piperidin-1-yl]-2-pyridinyl]benzoic acid
PubChem CID162757329
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name4-[6-[4-(dimethylcarbamoyloxymethyl)piperidin-1-yl]-2-pyridinyl]benzoic acid
SMILESCN(C)C(=O)OCC1CCN(c2cccc(-c3ccc(C(=O)O)cc3)n2)CC1
InChIInChI=1S/C21H25N3O4/c1-23(2)21(27)28-14-15-10-12-24(13-11-15)19-5-3-4-18(22-19)16-6-8-17(9-7-16)20(25)26/h3-9,15H,10-14H2,1-2H3,(H,25,26)
InChIKeyULYHLZXJDDOQTQ-UHFFFAOYSA-N
XLogP3.36
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Piperidin-1-yl)quinoline-4-carboxylic acid
CID 230593
2-(Morpholin-4-yl)quinoline-4-carboxylic acid
CID 230788
(R)-4-(1-(5-cyano-6-methylpyridin-2-yl)-5-cyclopentyl-4,5-dihydro-1H-pyrazol-3-yl)benzoic acid
CID 58064741
2-[(6-Methyl-2-pyridinyl)carbamoyl]-5-propan-2-ylbenzoic acid
CID 72947477
3-[[6-(4-Hydroxy-1-piperidyl)-3-methyl-pyridine-2-carbonyl]amino]-2,4-dimethyl-benzoic acid
CID 86707344
3-[[6-[3-(Hydroxymethyl)-1-piperidyl]-3-methyl-pyridine-2-carbonyl]amino]-2,4-dimethyl-benzoic acid
CID 86707350
2,4-dioxo-7-phenyl-1-propyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
CID 4962857
Ethyl 2-(piperidin-1-yl)quinoline-4-carboxylate
CID 230601
1-Benzyl-3-methyl-2,4-dioxo-7-phenylpyrido[2,3-d]pyrimidine-5-carboxylic acid
CID 9319232
US10730850, Example 1.082
CID 146028297
US10513493, Example 24
CID 118301996
4-(6-Dimethylamino-4-trifluoromethyl-pyridin-2-yl)-benzoic acid methyl ester
CID 56604588

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(dimethylcarbamoyloxymethyl)piperidin-1-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-[4-(dimethylcarbamoyloxymethyl)piperidin-1-yl]-2-pyridinyl]benzoic acid (CID 162757329) is 4-[6-[4-(dimethylcarbamoyloxymethyl)piperidin-1-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-[4-(dimethylcarbamoyloxymethyl)piperidin-1-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-[4-(dimethylcarbamoyloxymethyl)piperidin-1-yl]-2-pyridinyl]benzoic acid is CN(C)C(=O)OCC1CCN(c2cccc(-c3ccc(C(=O)O)cc3)n2)CC1.
What is the InChIKey of 4-[6-[4-(dimethylcarbamoyloxymethyl)piperidin-1-yl]-2-pyridinyl]benzoic acid?
The InChIKey is ULYHLZXJDDOQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-23(2)21(27)28-14-15-10-12-24(13-11-15)19-5-3-4-18(22-19)16-6-8-17(9-7-16)20(25)26/h3-9,15H,10-14H2,1-2H3,(H,25,26).
What are the key properties of 4-[6-[4-(dimethylcarbamoyloxymethyl)piperidin-1-yl]-2-pyridinyl]benzoic acid?
4-[6-[4-(dimethylcarbamoyloxymethyl)piperidin-1-yl]-2-pyridinyl]benzoic acid has a molecular weight of 383.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(dimethylcarbamoyloxymethyl)piperidin-1-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162757329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).