3,5-dibromo-2-iodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide

C22H24Br2IN3O2 — CID 43913431

IUPAC3,5-dibromo-2-iodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cc(Br)cc(Br)c3I)cc2)CC1
InChIInChI=1S/C22H24Br2IN3O2/c1-14(2)11-20(29)28-9-7-27(8-10-28)17-5-3-16(4-6-17)26-22(30)18-12-15(23)13-19(24)21(18)25/h3-6,12-14H,7-11H2,1-2H3,(H,26,30)
InChIKeyOUZJRLXDJBYEAJ-UHFFFAOYSA-N
MW649.17 g/mol
LogP5.76
Rot. Bonds5

About 3,5-dibromo-2-iodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide

3,5-dibromo-2-iodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 43913431) has the molecular formula C22H24Br2IN3O2 and a molecular weight of 649.17 g/mol. Its IUPAC name is 3,5-dibromo-2-iodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3,5-dibromo-2-iodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide
PubChem CID43913431
Molecular FormulaC22H24Br2IN3O2
Molecular Weight649.17 g/mol
Exact Mass646.93
IUPAC Name3,5-dibromo-2-iodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cc(Br)cc(Br)c3I)cc2)CC1
InChIInChI=1S/C22H24Br2IN3O2/c1-14(2)11-20(29)28-9-7-27(8-10-28)17-5-3-16(4-6-17)26-22(30)18-12-15(23)13-19(24)21(18)25/h3-6,12-14H,7-11H2,1-2H3,(H,26,30)
InChIKeyOUZJRLXDJBYEAJ-UHFFFAOYSA-N
XLogP5.76
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.17
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-2-iodo-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 4508199
3,5-dibromo-2-iodo-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 3949777
2,5-diiodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide
CID 43913640
3,5-dibromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17358411
2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-5-nitrobenzamide
CID 17335284
2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide
CID 17335283
4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 17335340
3,5-dibromo-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-methoxybenzamide
CID 21216580
N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-phenoxyacetamide
CID 17335308
5-(2,5-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17335316
4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334369
4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzenesulfonamide
CID 169371487

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-iodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 3,5-dibromo-2-iodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide (CID 43913431) is 3,5-dibromo-2-iodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3,5-dibromo-2-iodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 3,5-dibromo-2-iodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide is CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cc(Br)cc(Br)c3I)cc2)CC1.
What is the InChIKey of 3,5-dibromo-2-iodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is OUZJRLXDJBYEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Br2IN3O2/c1-14(2)11-20(29)28-9-7-27(8-10-28)17-5-3-16(4-6-17)26-22(30)18-12-15(23)13-19(24)21(18)25/h3-6,12-14H,7-11H2,1-2H3,(H,26,30).
What are the key properties of 3,5-dibromo-2-iodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide?
3,5-dibromo-2-iodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 649.17 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-iodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 43913431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).