3-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide

C17H16BrN3O — CID 58727026

IUPAC3-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide
SMILESO=C(NCCNC1=NCc2ccccc21)c1cccc(Br)c1
InChIInChI=1S/C17H16BrN3O/c18-14-6-3-5-12(10-14)17(22)20-9-8-19-16-15-7-2-1-4-13(15)11-21-16/h1-7,10H,8-9,11H2,(H,19,21)(H,20,22)
InChIKeyRQBWYEDFMCZKIF-UHFFFAOYSA-N
MW358.24 g/mol
LogP2.73
Rot. Bonds4

About 3-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide

3-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide (PubChem CID 58727026) has the molecular formula C17H16BrN3O and a molecular weight of 358.24 g/mol. Its IUPAC name is 3-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide
PubChem CID58727026
Molecular FormulaC17H16BrN3O
Molecular Weight358.24 g/mol
Exact Mass357.05
IUPAC Name3-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide
SMILESO=C(NCCNC1=NCc2ccccc21)c1cccc(Br)c1
InChIInChI=1S/C17H16BrN3O/c18-14-6-3-5-12(10-14)17(22)20-9-8-19-16-15-7-2-1-4-13(15)11-21-16/h1-7,10H,8-9,11H2,(H,19,21)(H,20,22)
InChIKeyRQBWYEDFMCZKIF-UHFFFAOYSA-N
XLogP2.73
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide
CID 58727314
N-[2-(3H-isoindol-1-ylamino)ethyl]-3-methylbenzamide
CID 58727122
2-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]benzoic acid
CID 113083357
N-[2-(benzenesulfonamido)ethyl]-3-bromobenzamide
CID 108571471
N-[2-[(3-bromobenzoyl)amino]ethyl]-2-methylbenzamide
CID 108539696
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CID 108539666
3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide
CID 108537613
N-(8-aminooctyl)-3-bromobenzamide
CID 54790956
3-bromo-N-[2-(propylsulfonylamino)ethyl]benzamide
CID 51104006
3-bromo-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 2941785
3-bromo-N-[2-(4-oxopentanoylamino)ethyl]benzamide
CID 108539699
3-bromo-N-[3-(diethylamino)-3-oxopropyl]benzamide
CID 47267566

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide (CID 58727026) is 3-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide is O=C(NCCNC1=NCc2ccccc21)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide?
The InChIKey is RQBWYEDFMCZKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O/c18-14-6-3-5-12(10-14)17(22)20-9-8-19-16-15-7-2-1-4-13(15)11-21-16/h1-7,10H,8-9,11H2,(H,19,21)(H,20,22).
What are the key properties of 3-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide?
3-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide has a molecular weight of 358.24 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide is sourced from PubChem (CID 58727026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).