N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide

C24H28Br2ClN3O3 — CID 43914828

IUPACN-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C24H28Br2ClN3O3/c1-15-11-16(25)12-18(26)22(15)33-14-21(31)28-17-5-6-20(19(27)13-17)29-7-9-30(10-8-29)23(32)24(2,3)4/h5-6,11-13H,7-10,14H2,1-4H3,(H,28,31)
InChIKeyTXWINAUFPHMJKP-UHFFFAOYSA-N
MW601.77 g/mol
LogP5.89
Rot. Bonds5

About N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide

N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide (PubChem CID 43914828) has the molecular formula C24H28Br2ClN3O3 and a molecular weight of 601.77 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
PubChem CID43914828
Molecular FormulaC24H28Br2ClN3O3
Molecular Weight601.77 g/mol
Exact Mass599.02
IUPAC NameN-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C24H28Br2ClN3O3/c1-15-11-16(25)12-18(26)22(15)33-14-21(31)28-17-5-6-20(19(27)13-17)29-7-9-30(10-8-29)23(32)24(2,3)4/h5-6,11-13H,7-10,14H2,1-4H3,(H,28,31)
InChIKeyTXWINAUFPHMJKP-UHFFFAOYSA-N
XLogP5.89
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 55.89
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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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide?
The IUPAC name of N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide (CID 43914828) is N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide.
What is the SMILES notation for N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide?
The canonical SMILES for N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide is Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide?
The InChIKey is TXWINAUFPHMJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Br2ClN3O3/c1-15-11-16(25)12-18(26)22(15)33-14-21(31)28-17-5-6-20(19(27)13-17)29-7-9-30(10-8-29)23(32)24(2,3)4/h5-6,11-13H,7-10,14H2,1-4H3,(H,28,31).
What are the key properties of N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide?
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide has a molecular weight of 601.77 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide is sourced from PubChem (CID 43914828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).