3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide

C25H22BrN3O3 — CID 55982842

IUPAC3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide
SMILESCc1ccccc1CN(Cc1cccnc1)C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C25H22BrN3O3/c1-17-5-2-3-7-19(17)16-28(15-18-6-4-11-27-14-18)23(30)10-12-29-24(31)21-9-8-20(26)13-22(21)25(29)32/h2-9,11,13-14H,10,12,15-16H2,1H3
InChIKeySOXTXHJNYQTLOA-UHFFFAOYSA-N
MW492.37 g/mol
LogP4.37
Rot. Bonds7

About 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide

3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 55982842) has the molecular formula C25H22BrN3O3 and a molecular weight of 492.37 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide
PubChem CID55982842
Molecular FormulaC25H22BrN3O3
Molecular Weight492.37 g/mol
Exact Mass491.08
IUPAC Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide
SMILESCc1ccccc1CN(Cc1cccnc1)C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C25H22BrN3O3/c1-17-5-2-3-7-19(17)16-28(15-18-6-4-11-27-14-18)23(30)10-12-29-24(31)21-9-8-20(26)13-22(21)25(29)32/h2-9,11,13-14H,10,12,15-16H2,1H3
InChIKeySOXTXHJNYQTLOA-UHFFFAOYSA-N
XLogP4.37
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide
CID 55900021
4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)butanamide
CID 78803544
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide
CID 55982460
N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 86978707
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 55900147
3-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 110360430
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-hydroxyethyl)propanamide
CID 78855130
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(cyanomethyl)propanamide
CID 55865115
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide
CID 78803351
N-[(2-methylphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 55983609
N-[(2-methylphenyl)methyl]-2-naphthalen-2-yloxy-N-(pyridin-3-ylmethyl)acetamide
CID 52725225
3-acetamido-3-(4-methylphenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide
CID 55983104

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide (CID 55982842) is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide is Cc1ccccc1CN(Cc1cccnc1)C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is SOXTXHJNYQTLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O3/c1-17-5-2-3-7-19(17)16-28(15-18-6-4-11-27-14-18)23(30)10-12-29-24(31)21-9-8-20(26)13-22(21)25(29)32/h2-9,11,13-14H,10,12,15-16H2,1H3.
What are the key properties of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide?
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 492.37 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 55982842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).