6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid

C17H18ClN3O2 — CID 122052717

IUPAC6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N2CCN(Cc3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C17H18ClN3O2/c18-14-4-1-3-13(11-14)12-20-7-9-21(10-8-20)16-6-2-5-15(19-16)17(22)23/h1-6,11H,7-10,12H2,(H,22,23)
InChIKeyVYXGSXMUWQHBQF-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.76
Rot. Bonds4

About 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid

6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 122052717) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
PubChem CID122052717
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N2CCN(Cc3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C17H18ClN3O2/c18-14-4-1-3-13(11-14)12-20-7-9-21(10-8-20)16-6-2-5-15(19-16)17(22)23/h1-6,11H,7-10,12H2,(H,22,23)
InChIKeyVYXGSXMUWQHBQF-UHFFFAOYSA-N
XLogP2.76
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyrazine-2-carboxamide
CID 133358244
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
6-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 122053320
1-[(4-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine;oxalic acid
CID 2873915
6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 173077858
3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid
CID 122028627
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
CID 751483
6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 122053303
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19323616
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid (CID 122052717) is 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(N2CCN(Cc3cccc(Cl)c3)CC2)n1.
What is the InChIKey of 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is VYXGSXMUWQHBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c18-14-4-1-3-13(11-14)12-20-7-9-21(10-8-20)16-6-2-5-15(19-16)17(22)23/h1-6,11H,7-10,12H2,(H,22,23).
What are the key properties of 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid?
6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 331.80 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122052717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).