2-(4-bromophenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide

C26H26BrN3O3 — CID 2948180

IUPAC2-(4-bromophenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
SMILESCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(Br)cc4)cc3)CC2)cc1
InChIInChI=1S/C26H26BrN3O3/c1-19-2-4-20(5-3-19)26(32)30-16-14-29(15-17-30)23-10-8-22(9-11-23)28-25(31)18-33-24-12-6-21(27)7-13-24/h2-13H,14-18H2,1H3,(H,28,31)
InChIKeyCBOBXHSWSSZERX-UHFFFAOYSA-N
MW508.42 g/mol
LogP4.74
Rot. Bonds6

About 2-(4-bromophenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide

2-(4-bromophenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 2948180) has the molecular formula C26H26BrN3O3 and a molecular weight of 508.42 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
PubChem CID2948180
Molecular FormulaC26H26BrN3O3
Molecular Weight508.42 g/mol
Exact Mass507.12
IUPAC Name2-(4-bromophenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
SMILESCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(Br)cc4)cc3)CC2)cc1
InChIInChI=1S/C26H26BrN3O3/c1-19-2-4-20(5-3-19)26(32)30-16-14-29(15-17-30)23-10-8-22(9-11-23)28-25(31)18-33-24-12-6-21(27)7-13-24/h2-13H,14-18H2,1H3,(H,28,31)
InChIKeyCBOBXHSWSSZERX-UHFFFAOYSA-N
XLogP4.74
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butan-2-ylphenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 23098501
2-(4-bromophenoxy)-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 17179624
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-methylphenoxy)acetamide
CID 3161566
2-(3,4-dimethylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 17335458
2-(4-methylphenoxy)-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 17179607
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(4-tert-butylphenoxy)acetamide
CID 1016330
2-(4-methylphenoxy)-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]acetamide
CID 112502701
N-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 71822640
N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 17335393
N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3900700
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 3965707
N-[1-(4-bromobenzoyl)piperidin-4-yl]-2-(4-methylphenoxy)acetamide
CID 108556946

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide (CID 2948180) is 2-(4-bromophenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide is Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(Br)cc4)cc3)CC2)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is CBOBXHSWSSZERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O3/c1-19-2-4-20(5-3-19)26(32)30-16-14-29(15-17-30)23-10-8-22(9-11-23)28-25(31)18-33-24-12-6-21(27)7-13-24/h2-13H,14-18H2,1H3,(H,28,31).
What are the key properties of 2-(4-bromophenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?
2-(4-bromophenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 508.42 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 2948180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).