4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxobutanoic acid

C21H23ClN2O3 — CID 133052750

IUPAC4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H23ClN2O3/c22-18-8-6-17(7-9-18)21(16-4-2-1-3-5-16)24-14-12-23(13-15-24)19(25)10-11-20(26)27/h1-9,21H,10-15H2,(H,26,27)
InChIKeyPZFKWKDGOCAIDK-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.44
Rot. Bonds6

About 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxobutanoic acid

4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 133052750) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxobutanoic acid
PubChem CID133052750
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H23ClN2O3/c22-18-8-6-17(7-9-18)21(16-4-2-1-3-5-16)24-14-12-23(13-15-24)19(25)10-11-20(26)27/h1-9,21H,10-15H2,(H,26,27)
InChIKeyPZFKWKDGOCAIDK-UHFFFAOYSA-N
XLogP3.44
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxobutanoic acid (CID 133052750) is 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is PZFKWKDGOCAIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c22-18-8-6-17(7-9-18)21(16-4-2-1-3-5-16)24-14-12-23(13-15-24)19(25)10-11-20(26)27/h1-9,21H,10-15H2,(H,26,27).
What are the key properties of 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxobutanoic acid?
4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 386.88 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 133052750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).