3-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoylamino]-N-cyclopropyl-4-methylbenzamide

C22H20BrN3O4 — CID 55786390

IUPAC3-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoylamino]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1NC(=O)CCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C22H20BrN3O4/c1-12-2-3-13(20(28)24-15-5-6-15)10-18(12)25-19(27)8-9-26-21(29)16-7-4-14(23)11-17(16)22(26)30/h2-4,7,10-11,15H,5-6,8-9H2,1H3,(H,24,28)(H,25,27)
InChIKeyCRUKHNODBALPRZ-UHFFFAOYSA-N
MW470.32 g/mol
LogP3.27
Rot. Bonds6

About 3-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoylamino]-N-cyclopropyl-4-methylbenzamide

3-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoylamino]-N-cyclopropyl-4-methylbenzamide (PubChem CID 55786390) has the molecular formula C22H20BrN3O4 and a molecular weight of 470.32 g/mol. Its IUPAC name is 3-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoylamino]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoylamino]-N-cyclopropyl-4-methylbenzamide
PubChem CID55786390
Molecular FormulaC22H20BrN3O4
Molecular Weight470.32 g/mol
Exact Mass469.06
IUPAC Name3-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoylamino]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1NC(=O)CCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C22H20BrN3O4/c1-12-2-3-13(20(28)24-15-5-6-15)10-18(12)25-19(27)8-9-26-21(29)16-7-4-14(23)11-17(16)22(26)30/h2-4,7,10-11,15H,5-6,8-9H2,1H3,(H,24,28)(H,25,27)
InChIKeyCRUKHNODBALPRZ-UHFFFAOYSA-N
XLogP3.27
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylbenzoic acid
CID 1250549
N-cyclopropyl-4-methyl-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]benzamide
CID 55963383
3-[(2-chloroacetyl)amino]-N-cyclopropyl-4-methylbenzamide
CID 11265619
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(3-chloro-2-methylphenyl)propanamide
CID 30428123
3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-4-hydroxybenzoic acid
CID 108730221
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,4-dimethylphenyl)butanamide
CID 30426290
3-[[2-[(4-bromophenyl)methylsulfonyl]acetyl]amino]-N-cyclopropyl-4-methylbenzamide
CID 112833756
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclooctylbutanamide
CID 36597584
5-bromo-2-[2-(cyclopropylamino)ethyl]isoindole-1,3-dione
CID 62664321
2-butyl-N-(4-hydroxycyclohexyl)-1,3-dioxoisoindole-5-carboxamide
CID 78767376
3-[3-(2-aminophenyl)propanoylamino]-N-cyclopropyl-4-methylbenzamide;hydrochloride
CID 120608755
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(4-chloro-2-methylphenyl)butanamide
CID 30427994

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoylamino]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoylamino]-N-cyclopropyl-4-methylbenzamide (CID 55786390) is 3-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoylamino]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoylamino]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoylamino]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1NC(=O)CCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 3-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoylamino]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is CRUKHNODBALPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O4/c1-12-2-3-13(20(28)24-15-5-6-15)10-18(12)25-19(27)8-9-26-21(29)16-7-4-14(23)11-17(16)22(26)30/h2-4,7,10-11,15H,5-6,8-9H2,1H3,(H,24,28)(H,25,27).
What are the key properties of 3-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoylamino]-N-cyclopropyl-4-methylbenzamide?
3-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoylamino]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 470.32 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoylamino]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 55786390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).