2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide

C28H29BrClN3O3 — CID 43913612

IUPAC2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
SMILESCc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)COc3c(C)cc(C)cc3Br)CC2)cc1
InChIInChI=1S/C28H29BrClN3O3/c1-18-7-9-21(10-8-18)28(35)33-13-11-32(12-14-33)26-23(30)5-4-6-24(26)31-25(34)17-36-27-20(3)15-19(2)16-22(27)29/h4-10,15-16H,11-14,17H2,1-3H3,(H,31,34)
InChIKeyPSSVWHGSNLRGQQ-UHFFFAOYSA-N
MW570.92 g/mol
LogP6.01
Rot. Bonds6

About 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide

2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 43913612) has the molecular formula C28H29BrClN3O3 and a molecular weight of 570.92 g/mol. Its IUPAC name is 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
PubChem CID43913612
Molecular FormulaC28H29BrClN3O3
Molecular Weight570.92 g/mol
Exact Mass569.11
IUPAC Name2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
SMILESCc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)COc3c(C)cc(C)cc3Br)CC2)cc1
InChIInChI=1S/C28H29BrClN3O3/c1-18-7-9-21(10-8-18)28(35)33-13-11-32(12-14-33)26-23(30)5-4-6-24(26)31-25(34)17-36-27-20(3)15-19(2)16-22(27)29/h4-10,15-16H,11-14,17H2,1-3H3,(H,31,34)
InChIKeyPSSVWHGSNLRGQQ-UHFFFAOYSA-N
XLogP6.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.92
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]propanamide
CID 17066177
3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide
CID 17066254
5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxy-3-methylbenzamide
CID 17066233
2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 21171832
[4-(2-bromo-6-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 169336868
4-butoxy-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17066222
5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17066185
4-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17066195
2-(4-bromophenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide
CID 43914743
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17066211
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide
CID 17177108
2-(2-bromo-4,6-dimethylphenoxy)-N-(2,4-dichlorophenyl)acetamide
CID 23909609

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide (CID 43913612) is 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide is Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)COc3c(C)cc(C)cc3Br)CC2)cc1.
What is the InChIKey of 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is PSSVWHGSNLRGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrClN3O3/c1-18-7-9-21(10-8-18)28(35)33-13-11-32(12-14-33)26-23(30)5-4-6-24(26)31-25(34)17-36-27-20(3)15-19(2)16-22(27)29/h4-10,15-16H,11-14,17H2,1-3H3,(H,31,34).
What are the key properties of 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide?
2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 570.92 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 43913612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).