2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid

C18H18ClN3O4 — CID 110397190

IUPAC2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H18ClN3O4/c19-13-3-5-14(6-4-13)26-12-16(23)21-8-10-22(11-9-21)17-15(18(24)25)2-1-7-20-17/h1-7H,8-12H2,(H,24,25)
InChIKeyJRLURMPDSIEHQX-UHFFFAOYSA-N
MW375.81 g/mol
LogP2.16
Rot. Bonds5

About 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid

2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 110397190) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID110397190
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H18ClN3O4/c19-13-3-5-14(6-4-13)26-12-16(23)21-8-10-22(11-9-21)17-15(18(24)25)2-1-7-20-17/h1-7H,8-12H2,(H,24,25)
InChIKeyJRLURMPDSIEHQX-UHFFFAOYSA-N
XLogP2.16
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 719964
3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 133283771
methyl 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoate
CID 113078382
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
2-(4-chlorophenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706729
1-[4-(5-amino-2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 66758816
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154693
2-(4-chlorophenoxy)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 90558704
2-(4-fluorophenoxy)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78898955
2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 110397273
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-methylpyrido[3,4-b]pyrazin-3-one
CID 53194609
2-(4-chlorophenoxy)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone
CID 22581258

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 110397190) is 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is JRLURMPDSIEHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c19-13-3-5-14(6-4-13)26-12-16(23)21-8-10-22(11-9-21)17-15(18(24)25)2-1-7-20-17/h1-7H,8-12H2,(H,24,25).
What are the key properties of 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid?
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 375.81 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110397190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).