4-bromo-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]benzamide

C20H21BrClN3O2 — CID 25162080

IUPAC4-bromo-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]benzamide
SMILESO=C(NCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C20H21BrClN3O2/c21-16-6-4-15(5-7-16)20(27)23-9-8-19(26)25-12-10-24(11-13-25)18-3-1-2-17(22)14-18/h1-7,14H,8-13H2,(H,23,27)
InChIKeyDZRBOHDVGRYMCK-UHFFFAOYSA-N
MW450.76 g/mol
LogP3.57
Rot. Bonds5

About 4-bromo-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]benzamide

4-bromo-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]benzamide (PubChem CID 25162080) has the molecular formula C20H21BrClN3O2 and a molecular weight of 450.76 g/mol. Its IUPAC name is 4-bromo-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]benzamide
PubChem CID25162080
Molecular FormulaC20H21BrClN3O2
Molecular Weight450.76 g/mol
Exact Mass449.05
IUPAC Name4-bromo-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]benzamide
SMILESO=C(NCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C20H21BrClN3O2/c21-16-6-4-15(5-7-16)20(27)23-9-8-19(26)25-12-10-24(11-13-25)18-3-1-2-17(22)14-18/h1-7,14H,8-13H2,(H,23,27)
InChIKeyDZRBOHDVGRYMCK-UHFFFAOYSA-N
XLogP3.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.76
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]benzamide (CID 25162080) is 4-bromo-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]benzamide is O=C(NCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]benzamide?
The InChIKey is DZRBOHDVGRYMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3O2/c21-16-6-4-15(5-7-16)20(27)23-9-8-19(26)25-12-10-24(11-13-25)18-3-1-2-17(22)14-18/h1-7,14H,8-13H2,(H,23,27).
What are the key properties of 4-bromo-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]benzamide?
4-bromo-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]benzamide has a molecular weight of 450.76 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 25162080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).