[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-benzamidobutanoate

C23H26ClN3O4 — CID 55403327

IUPAC[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-benzamidobutanoate
SMILESCC(CC(=O)OCC(=O)N1CCN(c2cccc(Cl)c2)CC1)NC(=O)c1ccccc1
InChIInChI=1S/C23H26ClN3O4/c1-17(25-23(30)18-6-3-2-4-7-18)14-22(29)31-16-21(28)27-12-10-26(11-13-27)20-9-5-8-19(24)15-20/h2-9,15,17H,10-14,16H2,1H3,(H,25,30)
InChIKeyXUSXIEFEJLREQZ-UHFFFAOYSA-N
MW443.93 g/mol
LogP2.74
Rot. Bonds7

About [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-benzamidobutanoate

[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-benzamidobutanoate (PubChem CID 55403327) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-benzamidobutanoate.

Molecular Properties

Compound Name[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-benzamidobutanoate
PubChem CID55403327
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC Name[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-benzamidobutanoate
SMILESCC(CC(=O)OCC(=O)N1CCN(c2cccc(Cl)c2)CC1)NC(=O)c1ccccc1
InChIInChI=1S/C23H26ClN3O4/c1-17(25-23(30)18-6-3-2-4-7-18)14-22(29)31-16-21(28)27-12-10-26(11-13-27)20-9-5-8-19(24)15-20/h2-9,15,17H,10-14,16H2,1H3,(H,25,30)
InChIKeyXUSXIEFEJLREQZ-UHFFFAOYSA-N
XLogP2.74
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 9348298
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043128
(3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid
CID 7317261
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 8846976
[2-(4-chlorophenyl)-2-oxoethyl] 3-benzamidobutanoate
CID 46819830
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018392
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-oxo-2-phenylacetamide
CID 113097807
2-oxopropyl 3-benzamidobutanoate
CID 46819800
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
CID 55517829
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16603267
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 51108233
N-[4-(4-benzoylpiperazin-1-yl)-4-oxobutan-2-yl]benzamide
CID 78804572

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-benzamidobutanoate?
The IUPAC name of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-benzamidobutanoate (CID 55403327) is [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-benzamidobutanoate.
What is the SMILES notation for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-benzamidobutanoate?
The canonical SMILES for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-benzamidobutanoate is CC(CC(=O)OCC(=O)N1CCN(c2cccc(Cl)c2)CC1)NC(=O)c1ccccc1.
What is the InChIKey of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-benzamidobutanoate?
The InChIKey is XUSXIEFEJLREQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4/c1-17(25-23(30)18-6-3-2-4-7-18)14-22(29)31-16-21(28)27-12-10-26(11-13-27)20-9-5-8-19(24)15-20/h2-9,15,17H,10-14,16H2,1H3,(H,25,30).
What are the key properties of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-benzamidobutanoate?
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-benzamidobutanoate has a molecular weight of 443.93 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-benzamidobutanoate is sourced from PubChem (CID 55403327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).