N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chlorobenzamide

C22H24ClN3O3 — CID 7939547

IUPACN-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chlorobenzamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)[C@H](C)NC(=O)c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C22H24ClN3O3/c1-15(24-21(28)19-5-3-4-6-20(19)23)22(29)26-13-11-25(12-14-26)18-9-7-17(8-10-18)16(2)27/h3-10,15H,11-14H2,1-2H3,(H,24,28)/t15-/m0/s1
InChIKeyUJSKUEZODATTCW-HNNXBMFYSA-N
MW413.91 g/mol
LogP3.01
Rot. Bonds5

About N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chlorobenzamide

N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chlorobenzamide (PubChem CID 7939547) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chlorobenzamide
PubChem CID7939547
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC NameN-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chlorobenzamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)[C@H](C)NC(=O)c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C22H24ClN3O3/c1-15(24-21(28)19-5-3-4-6-20(19)23)22(29)26-13-11-25(12-14-26)18-9-7-17(8-10-18)16(2)27/h3-10,15H,11-14H2,1-2H3,(H,24,28)/t15-/m0/s1
InChIKeyUJSKUEZODATTCW-HNNXBMFYSA-N
XLogP3.01
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chlorobenzamide (CID 7939547) is N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chlorobenzamide is CC(=O)c1ccc(N2CCN(C(=O)[C@H](C)NC(=O)c3ccccc3Cl)CC2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chlorobenzamide?
The InChIKey is UJSKUEZODATTCW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-15(24-21(28)19-5-3-4-6-20(19)23)22(29)26-13-11-25(12-14-26)18-9-7-17(8-10-18)16(2)27/h3-10,15H,11-14H2,1-2H3,(H,24,28)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chlorobenzamide?
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chlorobenzamide has a molecular weight of 413.91 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 7939547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).