N-[2-(3-bromophenoxy)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide

C24H19BrN2O4 — CID 55919971

IUPACN-[2-(3-bromophenoxy)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
SMILESO=C(NCCOc1cccc(Br)c1)c1cccc(CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C24H19BrN2O4/c25-18-7-4-8-19(14-18)31-12-11-26-22(28)17-6-3-5-16(13-17)15-27-23(29)20-9-1-2-10-21(20)24(27)30/h1-10,13-14H,11-12,15H2,(H,26,28)
InChIKeyDAKCPYVDMLDVRJ-UHFFFAOYSA-N
MW479.33 g/mol
LogP4.05
Rot. Bonds7

About N-[2-(3-bromophenoxy)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide

N-[2-(3-bromophenoxy)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide (PubChem CID 55919971) has the molecular formula C24H19BrN2O4 and a molecular weight of 479.33 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
PubChem CID55919971
Molecular FormulaC24H19BrN2O4
Molecular Weight479.33 g/mol
Exact Mass478.05
IUPAC NameN-[2-(3-bromophenoxy)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
SMILESO=C(NCCOc1cccc(Br)c1)c1cccc(CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C24H19BrN2O4/c25-18-7-4-8-19(14-18)31-12-11-26-22(28)17-6-3-5-16(13-17)15-27-23(29)20-9-1-2-10-21(20)24(27)30/h1-10,13-14H,11-12,15H2,(H,26,28)
InChIKeyDAKCPYVDMLDVRJ-UHFFFAOYSA-N
XLogP4.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 9217155
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-ethoxyphenyl)benzamide
CID 60533789
2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
CID 68968338
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 9414396
2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane
CID 91468658
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 46520228
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 55554837
N-[2-(3-bromophenoxy)ethyl]-3,5-dimethoxybenzamide
CID 113099639
4-bromo-N'-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1H-pyrrole-2-carbohydrazide
CID 55406062
2-benzyl-N-[2-(2-methoxyphenoxy)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 38451540
2-bromo-N-[2-(3-bromophenoxy)ethyl]benzamide
CID 113099636
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120829754

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide (CID 55919971) is N-[2-(3-bromophenoxy)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide is O=C(NCCOc1cccc(Br)c1)c1cccc(CN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide?
The InChIKey is DAKCPYVDMLDVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O4/c25-18-7-4-8-19(14-18)31-12-11-26-22(28)17-6-3-5-16(13-17)15-27-23(29)20-9-1-2-10-21(20)24(27)30/h1-10,13-14H,11-12,15H2,(H,26,28).
What are the key properties of N-[2-(3-bromophenoxy)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide?
N-[2-(3-bromophenoxy)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide has a molecular weight of 479.33 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide is sourced from PubChem (CID 55919971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).