3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]propanamide

C23H23BrN4O3 — CID 55779716

IUPAC3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]propanamide
SMILESCN(C)CCN(Cc1ccc(C#N)cc1)C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C23H23BrN4O3/c1-26(2)11-12-27(15-17-5-3-16(14-25)4-6-17)21(29)9-10-28-22(30)19-8-7-18(24)13-20(19)23(28)31/h3-8,13H,9-12,15H2,1-2H3
InChIKeyXZRCSPVRMAKDJT-UHFFFAOYSA-N
MW483.37 g/mol
LogP2.90
Rot. Bonds8

About 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]propanamide

3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]propanamide (PubChem CID 55779716) has the molecular formula C23H23BrN4O3 and a molecular weight of 483.37 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]propanamide
PubChem CID55779716
Molecular FormulaC23H23BrN4O3
Molecular Weight483.37 g/mol
Exact Mass482.10
IUPAC Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]propanamide
SMILESCN(C)CCN(Cc1ccc(C#N)cc1)C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C23H23BrN4O3/c1-26(2)11-12-27(15-17-5-3-16(14-25)4-6-17)21(29)9-10-28-22(30)19-8-7-18(24)13-20(19)23(28)31/h3-8,13H,9-12,15H2,1-2H3
InChIKeyXZRCSPVRMAKDJT-UHFFFAOYSA-N
XLogP2.90
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(cyanomethyl)propanamide
CID 55865115
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-hydroxyethyl)propanamide
CID 78855130
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide
CID 78803351
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylbutanamide
CID 46539413
4-[[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55461451
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 27447917
4-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxobutanamide
CID 55717266
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide
CID 55982842
2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl-ethylamino]acetic acid
CID 119206431
N-[3-[benzyl(methyl)amino]propyl]-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
CID 41306817
N-[(4-cyanophenyl)methyl]-N,2-dimethyl-1,3-dioxoisoindole-5-carboxamide
CID 39861425
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(dimethylamino)propyl]urea
CID 108889864

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]propanamide?
The IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]propanamide (CID 55779716) is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]propanamide.
What is the SMILES notation for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]propanamide?
The canonical SMILES for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]propanamide is CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]propanamide?
The InChIKey is XZRCSPVRMAKDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O3/c1-26(2)11-12-27(15-17-5-3-16(14-25)4-6-17)21(29)9-10-28-22(30)19-8-7-18(24)13-20(19)23(28)31/h3-8,13H,9-12,15H2,1-2H3.
What are the key properties of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]propanamide?
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]propanamide has a molecular weight of 483.37 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]propanamide is sourced from PubChem (CID 55779716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).