2-(3-chlorophenyl)-4-piperazin-1-ylbutanoic acid

C14H19ClN2O2 — CID 172688988

IUPAC2-(3-chlorophenyl)-4-piperazin-1-ylbutanoic acid
SMILESO=C(O)C(CCN1CCNCC1)c1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2O2/c15-12-3-1-2-11(10-12)13(14(18)19)4-7-17-8-5-16-6-9-17/h1-3,10,13,16H,4-9H2,(H,18,19)
InChIKeyBKMMPPRRGWRYDS-UHFFFAOYSA-N
MW282.77 g/mol
LogP1.80
Rot. Bonds5

About 2-(3-chlorophenyl)-4-piperazin-1-ylbutanoic acid

2-(3-chlorophenyl)-4-piperazin-1-ylbutanoic acid (PubChem CID 172688988) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-piperazin-1-ylbutanoic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-piperazin-1-ylbutanoic acid
PubChem CID172688988
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name2-(3-chlorophenyl)-4-piperazin-1-ylbutanoic acid
SMILESO=C(O)C(CCN1CCNCC1)c1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2O2/c15-12-3-1-2-11(10-12)13(14(18)19)4-7-17-8-5-16-6-9-17/h1-3,10,13,16H,4-9H2,(H,18,19)
InChIKeyBKMMPPRRGWRYDS-UHFFFAOYSA-N
XLogP1.80
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenyl)-4-morpholin-4-ylbutanoic acid
CID 53487613
2-(3-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoic acid
CID 117243308
2-(3-chlorophenyl)-6-methylheptanoic acid
CID 83158941
3-chloro-N-methyl-N-(2-piperazin-1-ylethyl)benzamide
CID 63265586
(3R)-3-(3-chlorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189010
2-(3-chlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 82511750
2-(3-chlorophenyl)-1-piperazin-1-ylpropan-1-one
CID 82511839
1-[4-(3-chlorophenyl)butyl]piperazine
CID 83924570
2-(3-chlorophenyl)-5-phenoxypentanoic acid
CID 79431082
2-(3-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 119401955
1-[(1S)-1-(3-chlorophenyl)-2-piperazin-1-ylethyl]-4-methylpiperazine
CID 129365376
2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 79441166

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-piperazin-1-ylbutanoic acid?
The IUPAC name of 2-(3-chlorophenyl)-4-piperazin-1-ylbutanoic acid (CID 172688988) is 2-(3-chlorophenyl)-4-piperazin-1-ylbutanoic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-4-piperazin-1-ylbutanoic acid?
The canonical SMILES for 2-(3-chlorophenyl)-4-piperazin-1-ylbutanoic acid is O=C(O)C(CCN1CCNCC1)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-4-piperazin-1-ylbutanoic acid?
The InChIKey is BKMMPPRRGWRYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c15-12-3-1-2-11(10-12)13(14(18)19)4-7-17-8-5-16-6-9-17/h1-3,10,13,16H,4-9H2,(H,18,19).
What are the key properties of 2-(3-chlorophenyl)-4-piperazin-1-ylbutanoic acid?
2-(3-chlorophenyl)-4-piperazin-1-ylbutanoic acid has a molecular weight of 282.77 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-piperazin-1-ylbutanoic acid is sourced from PubChem (CID 172688988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).