2-(4-bromophenoxy)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]acetamide

C23H21BrClN3O4 — CID 17319395

IUPAC2-(4-bromophenoxy)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]acetamide
SMILESO=C(COc1ccc(Br)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1
InChIInChI=1S/C23H21BrClN3O4/c24-16-3-6-18(7-4-16)32-15-22(29)26-17-5-8-20(19(25)14-17)27-9-11-28(12-10-27)23(30)21-2-1-13-31-21/h1-8,13-14H,9-12,15H2,(H,26,29)
InChIKeyJIRZXSZWBNHURZ-UHFFFAOYSA-N
MW518.80 g/mol
LogP4.68
Rot. Bonds6

About 2-(4-bromophenoxy)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]acetamide

2-(4-bromophenoxy)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 17319395) has the molecular formula C23H21BrClN3O4 and a molecular weight of 518.80 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]acetamide
PubChem CID17319395
Molecular FormulaC23H21BrClN3O4
Molecular Weight518.80 g/mol
Exact Mass517.04
IUPAC Name2-(4-bromophenoxy)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]acetamide
SMILESO=C(COc1ccc(Br)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1
InChIInChI=1S/C23H21BrClN3O4/c24-16-3-6-18(7-4-16)32-15-22(29)26-17-5-8-20(19(25)14-17)27-9-11-28(12-10-27)23(30)21-2-1-13-31-21/h1-8,13-14H,9-12,15H2,(H,26,29)
InChIKeyJIRZXSZWBNHURZ-UHFFFAOYSA-N
XLogP4.68
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.80
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide
CID 17118163
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dimethylphenoxy)acetamide
CID 17111893
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 3161475
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-methylphenoxy)acetamide
CID 3161566
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-methylphenoxy)acetamide
CID 17111823
N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17318021
3,4-dichloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 17118164
5-bromo-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17318017
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-ethylphenoxy)acetamide
CID 2214575
2-[4-(4-bromophenyl)phenoxy]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 17471869
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17118200
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-phenoxyacetamide
CID 2995302

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]acetamide (CID 17319395) is 2-(4-bromophenoxy)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]acetamide is O=C(COc1ccc(Br)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is JIRZXSZWBNHURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN3O4/c24-16-3-6-18(7-4-16)32-15-22(29)26-17-5-8-20(19(25)14-17)27-9-11-28(12-10-27)23(30)21-2-1-13-31-21/h1-8,13-14H,9-12,15H2,(H,26,29).
What are the key properties of 2-(4-bromophenoxy)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]acetamide?
2-(4-bromophenoxy)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 518.80 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 17319395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).