6-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]pyridine-2-carboxylic acid

C18H20ClN3O2 — CID 122052880

IUPAC6-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESCC(c1ccccc1Cl)N1CCN(c2cccc(C(=O)O)n2)CC1
InChIInChI=1S/C18H20ClN3O2/c1-13(14-5-2-3-6-15(14)19)21-9-11-22(12-10-21)17-8-4-7-16(20-17)18(23)24/h2-8,13H,9-12H2,1H3,(H,23,24)
InChIKeyAMTUKUGXJNSPLI-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.32
Rot. Bonds4

About 6-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]pyridine-2-carboxylic acid

6-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 122052880) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 6-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]pyridine-2-carboxylic acid
PubChem CID122052880
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name6-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESCC(c1ccccc1Cl)N1CCN(c2cccc(C(=O)O)n2)CC1
InChIInChI=1S/C18H20ClN3O2/c1-13(14-5-2-3-6-15(14)19)21-9-11-22(12-10-21)17-8-4-7-16(20-17)18(23)24/h2-8,13H,9-12H2,1H3,(H,23,24)
InChIKeyAMTUKUGXJNSPLI-UHFFFAOYSA-N
XLogP3.32
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carboxamide
CID 71976874
2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazin-1-yl]phenol
CID 8528818
6-(4-propan-2-ylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 103496539
(2-chlorophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 55362493
6-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 122053320
6-(3-oxo-4-propan-2-ylpiperazin-1-yl)pyridine-2-carboxylic acid
CID 122057509
6-(azepan-1-yl)-N-(2-propan-2-ylphenyl)pyridine-2-carboxamide
CID 84573739
2-methyl-1-(6-pyrrolidin-1-yl-2-pyridinyl)propan-1-one
CID 83888265
2-amino-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 119852079
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 46579668
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 46585046
6-(4,4-dimethylazepan-1-yl)pyridine-2-carboxylic acid
CID 65283066

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]pyridine-2-carboxylic acid (CID 122052880) is 6-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]pyridine-2-carboxylic acid is CC(c1ccccc1Cl)N1CCN(c2cccc(C(=O)O)n2)CC1.
What is the InChIKey of 6-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is AMTUKUGXJNSPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-13(14-5-2-3-6-15(14)19)21-9-11-22(12-10-21)17-8-4-7-16(20-17)18(23)24/h2-8,13H,9-12H2,1H3,(H,23,24).
What are the key properties of 6-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]pyridine-2-carboxylic acid?
6-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 345.83 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122052880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).