4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butanamide

C24H26BrN3O3 — CID 46512738

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butanamide
SMILESO=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C24H26BrN3O3/c25-18-10-11-19-20(15-18)24(31)28(23(19)30)14-6-9-22(29)26-16-21(27-12-4-5-13-27)17-7-2-1-3-8-17/h1-3,7-8,10-11,15,21H,4-6,9,12-14,16H2,(H,26,29)
InChIKeyMOAADZWYCNIOTR-UHFFFAOYSA-N
MW484.39 g/mol
LogP3.78
Rot. Bonds8

About 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butanamide

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butanamide (PubChem CID 46512738) has the molecular formula C24H26BrN3O3 and a molecular weight of 484.39 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butanamide.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butanamide
PubChem CID46512738
Molecular FormulaC24H26BrN3O3
Molecular Weight484.39 g/mol
Exact Mass483.12
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butanamide
SMILESO=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C24H26BrN3O3/c25-18-10-11-19-20(15-18)24(31)28(23(19)30)14-6-9-22(29)26-16-21(27-12-4-5-13-27)17-7-2-1-3-8-17/h1-3,7-8,10-11,15,21H,4-6,9,12-14,16H2,(H,26,29)
InChIKeyMOAADZWYCNIOTR-UHFFFAOYSA-N
XLogP3.78
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide
CID 46522651
3-(1,3-dioxoisoindol-2-yl)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]propanamide
CID 8798720
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-piperidin-1-ylethyl)butanamide
CID 55723940
N-(3-amino-2-methylpropyl)-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide
CID 119998242
N-(2,2-diphenylethyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 27770580
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-phenylbutanehydrazide
CID 78803344
3-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 55329042
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 27770336
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 55677050
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
CID 30426434
N-[2-(dimethylamino)-2-phenylethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 51265030

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butanamide?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butanamide (CID 46512738) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butanamide.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butanamide?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butanamide is O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)NCC(c1ccccc1)N1CCCC1.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butanamide?
The InChIKey is MOAADZWYCNIOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O3/c25-18-10-11-19-20(15-18)24(31)28(23(19)30)14-6-9-22(29)26-16-21(27-12-4-5-13-27)17-7-2-1-3-8-17/h1-3,7-8,10-11,15,21H,4-6,9,12-14,16H2,(H,26,29).
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butanamide?
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butanamide has a molecular weight of 484.39 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butanamide is sourced from PubChem (CID 46512738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).