4-(4-acetylphenyl)-N-[1-(3-bromophenyl)ethyl]piperazine-1-carboxamide

C21H24BrN3O2 — CID 55590034

IUPAC4-(4-acetylphenyl)-N-[1-(3-bromophenyl)ethyl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)NC(C)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C21H24BrN3O2/c1-15(18-4-3-5-19(22)14-18)23-21(27)25-12-10-24(11-13-25)20-8-6-17(7-9-20)16(2)26/h3-9,14-15H,10-13H2,1-2H3,(H,23,27)
InChIKeyZBDWGYWOCNMCBH-UHFFFAOYSA-N
MW430.35 g/mol
LogP4.24
Rot. Bonds4

About 4-(4-acetylphenyl)-N-[1-(3-bromophenyl)ethyl]piperazine-1-carboxamide

4-(4-acetylphenyl)-N-[1-(3-bromophenyl)ethyl]piperazine-1-carboxamide (PubChem CID 55590034) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 4-(4-acetylphenyl)-N-[1-(3-bromophenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-acetylphenyl)-N-[1-(3-bromophenyl)ethyl]piperazine-1-carboxamide
PubChem CID55590034
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC Name4-(4-acetylphenyl)-N-[1-(3-bromophenyl)ethyl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)NC(C)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C21H24BrN3O2/c1-15(18-4-3-5-19(22)14-18)23-21(27)25-12-10-24(11-13-25)20-8-6-17(7-9-20)16(2)26/h3-9,14-15H,10-13H2,1-2H3,(H,23,27)
InChIKeyZBDWGYWOCNMCBH-UHFFFAOYSA-N
XLogP4.24
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)-N-[1-(3-bromophenyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-acetylphenyl)-N-[1-(3-bromophenyl)ethyl]piperazine-1-carboxamide (CID 55590034) is 4-(4-acetylphenyl)-N-[1-(3-bromophenyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-acetylphenyl)-N-[1-(3-bromophenyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-acetylphenyl)-N-[1-(3-bromophenyl)ethyl]piperazine-1-carboxamide is CC(=O)c1ccc(N2CCN(C(=O)NC(C)c3cccc(Br)c3)CC2)cc1.
What is the InChIKey of 4-(4-acetylphenyl)-N-[1-(3-bromophenyl)ethyl]piperazine-1-carboxamide?
The InChIKey is ZBDWGYWOCNMCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2/c1-15(18-4-3-5-19(22)14-18)23-21(27)25-12-10-24(11-13-25)20-8-6-17(7-9-20)16(2)26/h3-9,14-15H,10-13H2,1-2H3,(H,23,27).
What are the key properties of 4-(4-acetylphenyl)-N-[1-(3-bromophenyl)ethyl]piperazine-1-carboxamide?
4-(4-acetylphenyl)-N-[1-(3-bromophenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 430.35 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)-N-[1-(3-bromophenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 55590034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).