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

C17H16BrN3O — CID 58727314

IUPAC4-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide
SMILESO=C(NCCNC1=NCc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrN3O/c18-14-7-5-12(6-8-14)17(22)20-10-9-19-16-15-4-2-1-3-13(15)11-21-16/h1-8H,9-11H2,(H,19,21)(H,20,22)
InChIKeyCWCXXMWTNIISBD-UHFFFAOYSA-N
MW358.24 g/mol
LogP2.73
Rot. Bonds4

About 4-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide

4-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide (PubChem CID 58727314) has the molecular formula C17H16BrN3O and a molecular weight of 358.24 g/mol. Its IUPAC name is 4-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide
PubChem CID58727314
Molecular FormulaC17H16BrN3O
Molecular Weight358.24 g/mol
Exact Mass357.05
IUPAC Name4-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide
SMILESO=C(NCCNC1=NCc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrN3O/c18-14-7-5-12(6-8-14)17(22)20-10-9-19-16-15-4-2-1-3-13(15)11-21-16/h1-8H,9-11H2,(H,19,21)(H,20,22)
InChIKeyCWCXXMWTNIISBD-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

3-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide
CID 58727026
N-[2-(3H-isoindol-1-ylamino)ethyl]-3-methylbenzamide
CID 58727122
4-bromo-N-[2-(2-fluorophenyl)ethyl]benzamide
CID 8636623
4-bromo-N-[2-(cyclopropanecarbonylamino)ethyl]benzamide
CID 47098981
4-bromo-N-[2-(diethylcarbamoylamino)ethyl]benzamide
CID 108571340
4-bromo-N-[2-(1,3-dioxolan-2-yl)ethyl]benzamide
CID 110369907
4-bromo-N-[(dimethylamino)methyl]benzamide
CID 86084577
4-bromo-N-[2-(propylamino)ethyl]benzamide
CID 62658628
4-bromo-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62657874
4-bromo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide
CID 122307616
4-bromo-N'-(3,3-dimethyl-4H-isoquinolin-1-yl)benzohydrazide
CID 1095045
4-bromo-N-[2-(cyclopropylcarbamoylamino)ethyl]benzamide
CID 47322636

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide (CID 58727314) is 4-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide is O=C(NCCNC1=NCc2ccccc21)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide?
The InChIKey is CWCXXMWTNIISBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O/c18-14-7-5-12(6-8-14)17(22)20-10-9-19-16-15-4-2-1-3-13(15)11-21-16/h1-8H,9-11H2,(H,19,21)(H,20,22).
What are the key properties of 4-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide?
4-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 4-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide is sourced from PubChem (CID 58727314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).