N-[(1S)-1-(2-bromophenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

C20H19BrN2O3 — CID 8759838

IUPACN-[(1S)-1-(2-bromophenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESC[C@H](NC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccccc1Br
InChIInChI=1S/C20H19BrN2O3/c1-13(14-7-4-5-10-17(14)21)22-18(24)11-6-12-23-19(25)15-8-2-3-9-16(15)20(23)26/h2-5,7-10,13H,6,11-12H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyOXZZYGAPMAGBGB-ZDUSSCGKSA-N
MW415.29 g/mol
LogP3.70
Rot. Bonds6

About N-[(1S)-1-(2-bromophenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

N-[(1S)-1-(2-bromophenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 8759838) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromophenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromophenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
PubChem CID8759838
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC NameN-[(1S)-1-(2-bromophenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESC[C@H](NC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccccc1Br
InChIInChI=1S/C20H19BrN2O3/c1-13(14-7-4-5-10-17(14)21)22-18(24)11-6-12-23-19(25)15-8-2-3-9-16(15)20(23)26/h2-5,7-10,13H,6,11-12H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyOXZZYGAPMAGBGB-ZDUSSCGKSA-N
XLogP3.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 53.70
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-(2-bromophenyl)ethyl]-4-hydroxybutanamide
CID 79204955
4-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 41014156
7-amino-N-[(1S)-1-(2-bromophenyl)ethyl]heptanamide
CID 81396989
N-[1-(2-bromophenyl)ethyl]-4-hydroxypentanamide
CID 79205047
N-[(1S)-1-(2-bromophenyl)ethyl]-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7756670
6-(1,3-dioxoisoindol-2-yl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]hexanamide
CID 19462866
4-(1,3-dioxoisoindol-2-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide
CID 46413663
methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate
CID 19166825
4-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-phenylpropyl]butanamide
CID 92685405
methyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate
CID 18120560
N-[1-(1-adamantyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 4810854
3-(1-methylidene-3-oxoisoindol-2-yl)-N-[1-(2-methylphenyl)ethyl]propanamide
CID 18157963

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (CID 8759838) is N-[(1S)-1-(2-bromophenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-[(1S)-1-(2-bromophenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-[(1S)-1-(2-bromophenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is C[C@H](NC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccccc1Br.
What is the InChIKey of N-[(1S)-1-(2-bromophenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is OXZZYGAPMAGBGB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-13(14-7-4-5-10-17(14)21)22-18(24)11-6-12-23-19(25)15-8-2-3-9-16(15)20(23)26/h2-5,7-10,13H,6,11-12H2,1H3,(H,22,24)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromophenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
N-[(1S)-1-(2-bromophenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 415.29 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-bromophenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 8759838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).