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

C18H21BrN2O3 — CID 92854291

IUPAC2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1cccc(Br)c1
InChIInChI=1S/C18H21BrN2O3/c1-11(12-5-4-6-13(19)9-12)20-16(22)10-21-17(23)14-7-2-3-8-15(14)18(21)24/h4-6,9,11,14-15H,2-3,7-8,10H2,1H3,(H,20,22)/t11-,14-,15+/m0/s1
InChIKeyAYHKFDUIRQJMMA-TUKIKUTGSA-N
MW393.28 g/mol
LogP2.80
Rot. Bonds4

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

2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide (PubChem CID 92854291) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide
PubChem CID92854291
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Name2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1cccc(Br)c1
InChIInChI=1S/C18H21BrN2O3/c1-11(12-5-4-6-13(19)9-12)20-16(22)10-21-17(23)14-7-2-3-8-15(14)18(21)24/h4-6,9,11,14-15H,2-3,7-8,10H2,1H3,(H,20,22)/t11-,14-,15+/m0/s1
InChIKeyAYHKFDUIRQJMMA-TUKIKUTGSA-N
XLogP2.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-bromophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 55575236
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 92508260
N-[1-(4-bromophenyl)propan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 55716886
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide
CID 51940488
N-[(1R)-1-(3-bromophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 81376466
N-[1-(3-bromophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60842363
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide
CID 31735919
N-[(1R)-1-(3-bromophenyl)ethyl]-2-piperazin-1-ylacetamide
CID 81376325
N-[(1R)-1-(3-bromophenyl)ethyl]-2-piperidin-4-ylsulfanylacetamide
CID 104940419
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
CID 124828528
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)acetamide
CID 110839260
2-[1-(3-bromophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 60941223

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide?
The IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide (CID 92854291) is 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide?
The canonical SMILES for 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide is C[C@H](NC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1cccc(Br)c1.
What is the InChIKey of 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide?
The InChIKey is AYHKFDUIRQJMMA-TUKIKUTGSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-11(12-5-4-6-13(19)9-12)20-16(22)10-21-17(23)14-7-2-3-8-15(14)18(21)24/h4-6,9,11,14-15H,2-3,7-8,10H2,1H3,(H,20,22)/t11-,14-,15+/m0/s1.
What are the key properties of 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide?
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide has a molecular weight of 393.28 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide is sourced from PubChem (CID 92854291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).