3-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide

C22H25BrClN3O2 — CID 17050282

IUPAC3-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
SMILESCC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccc(Br)c3)cc2Cl)CC1
InChIInChI=1S/C22H25BrClN3O2/c1-22(2,3)21(29)27-11-9-26(10-12-27)19-8-7-17(14-18(19)24)25-20(28)15-5-4-6-16(23)13-15/h4-8,13-14H,9-12H2,1-3H3,(H,25,28)
InChIKeyQOXVDBCFXKNSHH-UHFFFAOYSA-N
MW478.82 g/mol
LogP5.05
Rot. Bonds3

About 3-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide

3-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 17050282) has the molecular formula C22H25BrClN3O2 and a molecular weight of 478.82 g/mol. Its IUPAC name is 3-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
PubChem CID17050282
Molecular FormulaC22H25BrClN3O2
Molecular Weight478.82 g/mol
Exact Mass477.08
IUPAC Name3-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
SMILESCC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccc(Br)c3)cc2Cl)CC1
InChIInChI=1S/C22H25BrClN3O2/c1-22(2,3)21(29)27-11-9-26(10-12-27)19-8-7-17(14-18(19)24)25-20(28)15-5-4-6-16(23)13-15/h4-8,13-14H,9-12H2,1-3H3,(H,25,28)
InChIKeyQOXVDBCFXKNSHH-UHFFFAOYSA-N
XLogP5.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.82
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358559
4-tert-butyl-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358284
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 17358648
3-bromo-N-(3-chloro-4-morpholin-4-ylphenyl)benzamide
CID 1114261
5-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
CID 17050000
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide
CID 17116163
2,5-dichloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17050207
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide
CID 17050417
4-butoxy-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358488
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
CID 17358414
3-butan-2-yloxy-N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 43913391
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-chlorobenzamide
CID 17319284

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 3-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide (CID 17050282) is 3-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide is CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccc(Br)c3)cc2Cl)CC1.
What is the InChIKey of 3-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is QOXVDBCFXKNSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrClN3O2/c1-22(2,3)21(29)27-11-9-26(10-12-27)19-8-7-17(14-18(19)24)25-20(28)15-5-4-6-16(23)13-15/h4-8,13-14H,9-12H2,1-3H3,(H,25,28).
What are the key properties of 3-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide?
3-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 478.82 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 17050282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).