N-[1-(3-bromophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

C19H23BrN2O3 — CID 55575236

About N-[1-(3-bromophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

N-[1-(3-bromophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (PubChem CID 55575236) has the molecular formula C19H23BrN2O3 and a molecular weight of 407.31 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.

Molecular Properties

• Compound Name: N-[1-(3-bromophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
• PubChem CID: 55575236
• Molecular Formula: C19H23BrN2O3
• Molecular Weight: 407.31 g/mol
• Exact Mass: 406.09
• IUPAC Name: N-[1-(3-bromophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
• SMILES: CC(NC(=O)CCN1C(=O)C2CCCCC2C1=O)c1cccc(Br)c1
• InChI: InChI=1S/C19H23BrN2O3/c1-12(13-5-4-6-14(20)11-13)21-17(23)9-10-22-18(24)15-7-2-3-8-16(15)19(22)25/h4-6,11-12,15-16H,2-3,7-10H2,1H3,(H,21,23)
• InChIKey: GGAMKNUDYROMRK-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.31
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?

The IUPAC name of N-[1-(3-bromophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (CID 55575236) is N-[1-(3-bromophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.

What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?

The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is CC(NC(=O)CCN1C(=O)C2CCCCC2C1=O)c1cccc(Br)c1.

What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?

The InChIKey is GGAMKNUDYROMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3/c1-12(13-5-4-6-14(20)11-13)21-17(23)9-10-22-18(24)15-7-2-3-8-16(15)19(22)25/h4-6,11-12,15-16H,2-3,7-10H2,1H3,(H,21,23).

What are the key properties of N-[1-(3-bromophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?

N-[1-(3-bromophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide has a molecular weight of 407.31 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-bromophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 55575236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).