2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]pyridine-3-carboxylic acid

C17H17Cl2N3O2 — CID 50954565

IUPAC2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C17H17Cl2N3O2/c18-13-4-1-5-15(16(13)19)22-9-7-21(8-10-22)11-14-12(17(23)24)3-2-6-20-14/h1-6H,7-11H2,(H,23,24)
InChIKeyLDAVGACSOYCFNY-UHFFFAOYSA-N
MW366.25 g/mol
LogP3.41
Rot. Bonds4

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

2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 50954565) has the molecular formula C17H17Cl2N3O2 and a molecular weight of 366.25 g/mol. Its IUPAC name is 2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]pyridine-3-carboxylic acid
PubChem CID50954565
Molecular FormulaC17H17Cl2N3O2
Molecular Weight366.25 g/mol
Exact Mass365.07
IUPAC Name2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C17H17Cl2N3O2/c18-13-4-1-5-15(16(13)19)22-9-7-21(8-10-22)11-14-12(17(23)24)3-2-6-20-14/h1-6H,7-11H2,(H,23,24)
InChIKeyLDAVGACSOYCFNY-UHFFFAOYSA-N
XLogP3.41
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid
CID 136550037
1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]pyrrolo[2,3-b]pyridine
CID 142689415
8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinoline
CID 50943740
2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 18536294
2-[(E)-5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentylideneamino]pyridin-3-ol
CID 11350302
1-(2,3-dichlorophenyl)-4-hexylpiperazine
CID 155107965
N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]acetamide
CID 59671452
1-butyl-4-(2,3-dichlorophenyl)piperazine
CID 58358826
1-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-pyridin-2-ylpyrrole-3-carboxamide
CID 68572857
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid
CID 25408292
5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-N-(4-pyridin-2-ylphenyl)pentanamide
CID 162344971
2-(chloromethyl)pyridine-3-carboxylic acid
CID 19829123

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]pyridine-3-carboxylic acid (CID 50954565) is 2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1CN1CCN(c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is LDAVGACSOYCFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2/c18-13-4-1-5-15(16(13)19)22-9-7-21(8-10-22)11-14-12(17(23)24)3-2-6-20-14/h1-6H,7-11H2,(H,23,24).
What are the key properties of 2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]pyridine-3-carboxylic acid?
2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 366.25 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 50954565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).