4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]butanamide

C24H27BrN4O3 — CID 39727631

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]butanamide
SMILESCc1cc(NC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)ccc1N1CCN(C)CC1
InChIInChI=1S/C24H27BrN4O3/c1-16-14-18(6-8-21(16)28-12-10-27(2)11-13-28)26-22(30)4-3-9-29-23(31)19-7-5-17(25)15-20(19)24(29)32/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,26,30)
InChIKeyKFWFVEFCBWDXBH-UHFFFAOYSA-N
MW499.41 g/mol
LogP3.52
Rot. Bonds6

About 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]butanamide

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]butanamide (PubChem CID 39727631) has the molecular formula C24H27BrN4O3 and a molecular weight of 499.41 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]butanamide.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]butanamide
PubChem CID39727631
Molecular FormulaC24H27BrN4O3
Molecular Weight499.41 g/mol
Exact Mass498.13
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]butanamide
SMILESCc1cc(NC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)ccc1N1CCN(C)CC1
InChIInChI=1S/C24H27BrN4O3/c1-16-14-18(6-8-21(16)28-12-10-27(2)11-13-28)26-22(30)4-3-9-29-23(31)19-7-5-17(25)15-20(19)24(29)32/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,26,30)
InChIKeyKFWFVEFCBWDXBH-UHFFFAOYSA-N
XLogP3.52
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 38172833
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,6-dimethylphenyl)butanamide
CID 30433870
N-(3,4-dimethylphenyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 27167782
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(4-chloro-2-methylphenyl)butanamide
CID 30427994
4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-N,N-dimethylbenzamide
CID 30439511
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
CID 108933151
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,4-dimethylphenyl)butanamide
CID 30426290
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 30437588
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide
CID 33229147
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
2-(2-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 24535268
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 134016428

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]butanamide?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]butanamide (CID 39727631) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]butanamide.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]butanamide?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]butanamide is Cc1cc(NC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)ccc1N1CCN(C)CC1.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]butanamide?
The InChIKey is KFWFVEFCBWDXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O3/c1-16-14-18(6-8-21(16)28-12-10-27(2)11-13-28)26-22(30)4-3-9-29-23(31)19-7-5-17(25)15-20(19)24(29)32/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,26,30).
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]butanamide?
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]butanamide has a molecular weight of 499.41 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]butanamide is sourced from PubChem (CID 39727631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).