4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butanoic acid

C13H18ClN3O2 — CID 119994229

IUPAC4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C13H18ClN3O2/c14-11-3-1-5-15-13(11)17-9-7-16(8-10-17)6-2-4-12(18)19/h1,3,5H,2,4,6-10H2,(H,18,19)
InChIKeyASMQFMSMOJUJTG-UHFFFAOYSA-N
MW283.76 g/mol
LogP1.72
Rot. Bonds5

About 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butanoic acid

4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butanoic acid (PubChem CID 119994229) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butanoic acid
PubChem CID119994229
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C13H18ClN3O2/c14-11-3-1-5-15-13(11)17-9-7-16(8-10-17)6-2-4-12(18)19/h1,3,5H,2,4,6-10H2,(H,18,19)
InChIKeyASMQFMSMOJUJTG-UHFFFAOYSA-N
XLogP1.72
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]pentanoic acid
CID 99820439
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1-phenylbutyl] carbamate
CID 67281993
3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 43522294
4-[4-(2-phenoxyethyl)piperazin-1-yl]butanoic acid
CID 119134542
2-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 91842692
methyl 4-[4-(3-amino-2-pyridinyl)piperazin-1-yl]butanoate
CID 43462177
4-[4-(2-fluorophenyl)piperazin-1-yl]butanoic acid
CID 20994315
4-[4-[(R)-(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]butanoic acid
CID 124564536
4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 68740274
5-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]pyrazine-2-carboxylic acid
CID 122053202
3-[4-(1-methylimidazo[4,5-c]pyridin-4-yl)piperazin-1-yl]propanoic acid
CID 103385024

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butanoic acid (CID 119994229) is 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butanoic acid is O=C(O)CCCN1CCN(c2ncccc2Cl)CC1.
What is the InChIKey of 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butanoic acid?
The InChIKey is ASMQFMSMOJUJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c14-11-3-1-5-15-13(11)17-9-7-16(8-10-17)6-2-4-12(18)19/h1,3,5H,2,4,6-10H2,(H,18,19).
What are the key properties of 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butanoic acid?
4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butanoic acid has a molecular weight of 283.76 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butanoic acid is sourced from PubChem (CID 119994229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).