[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate

C20H22ClN3O5 — CID 8846976

IUPAC[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
SMILESC[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H22ClN3O5/c1-14(22-19(26)17-6-3-11-28-17)20(27)29-13-18(25)24-9-7-23(8-10-24)16-5-2-4-15(21)12-16/h2-6,11-12,14H,7-10,13H2,1H3,(H,22,26)/t14-/m0/s1
InChIKeyVNYAYLXREBWENQ-AWEZNQCLSA-N
MW419.87 g/mol
LogP1.94
Rot. Bonds6

About [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate

[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate (PubChem CID 8846976) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
PubChem CID8846976
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC Name[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
SMILESC[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H22ClN3O5/c1-14(22-19(26)17-6-3-11-28-17)20(27)29-13-18(25)24-9-7-23(8-10-24)16-5-2-4-15(21)12-16/h2-6,11-12,14H,7-10,13H2,1H3,(H,22,26)/t14-/m0/s1
InChIKeyVNYAYLXREBWENQ-AWEZNQCLSA-N
XLogP1.94
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
CID 2576347
[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 8846968
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 46559911
[4-(3-chlorophenyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 669410
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-benzamidobutanoate
CID 55403327
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 9348298
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
CID 55517829
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(furan-2-carbonylamino)acetate
CID 7824676
N-[(2S)-1-[(3-chlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 24545173
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 51108233
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
2-[4-(3-chlorophenyl)piperazin-1-yl]-1-(furan-2-yl)ethanone
CID 62050562

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate?
The IUPAC name of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate (CID 8846976) is [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate.
What is the SMILES notation for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate?
The canonical SMILES for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate is C[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate?
The InChIKey is VNYAYLXREBWENQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22ClN3O5/c1-14(22-19(26)17-6-3-11-28-17)20(27)29-13-18(25)24-9-7-23(8-10-24)16-5-2-4-15(21)12-16/h2-6,11-12,14H,7-10,13H2,1H3,(H,22,26)/t14-/m0/s1.
What are the key properties of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate?
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate has a molecular weight of 419.87 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate is sourced from PubChem (CID 8846976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).