N-[3-[benzyl(methyl)amino]propyl]-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide

C22H24BrN3O3 — CID 41306817

IUPACN-[3-[benzyl(methyl)amino]propyl]-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
SMILESCN(CCCNC(=O)CCN1C(=O)c2ccc(Br)cc2C1=O)Cc1ccccc1
InChIInChI=1S/C22H24BrN3O3/c1-25(15-16-6-3-2-4-7-16)12-5-11-24-20(27)10-13-26-21(28)18-9-8-17(23)14-19(18)22(26)29/h2-4,6-9,14H,5,10-13,15H2,1H3,(H,24,27)
InChIKeyTYTNEGIWEWPCMO-UHFFFAOYSA-N
MW458.36 g/mol
LogP3.07
Rot. Bonds9

About N-[3-[benzyl(methyl)amino]propyl]-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide

N-[3-[benzyl(methyl)amino]propyl]-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 41306817) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID41306817
Molecular FormulaC22H24BrN3O3
Molecular Weight458.36 g/mol
Exact Mass457.10
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
SMILESCN(CCCNC(=O)CCN1C(=O)c2ccc(Br)cc2C1=O)Cc1ccccc1
InChIInChI=1S/C22H24BrN3O3/c1-25(15-16-6-3-2-4-7-16)12-5-11-24-20(27)10-13-26-21(28)18-9-8-17(23)14-19(18)22(26)29/h2-4,6-9,14H,5,10-13,15H2,1H3,(H,24,27)
InChIKeyTYTNEGIWEWPCMO-UHFFFAOYSA-N
XLogP3.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 53.07
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-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
CID 30426434
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-hydroxyethyl)propanamide
CID 78855130
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(dimethylamino)propyl]urea
CID 108889864
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide
CID 39467985
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenylethyl)acetamide
CID 30426466
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 30433144
3-(1,3-dioxoisoindol-2-yl)-N-[3-[methyl(methylsulfonyl)amino]propyl]propanamide
CID 46480407
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
CID 55721827
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)ethyl]butanamide
CID 119509332
N-[2-(dimethylamino)ethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide;hydrochloride
CID 126460177
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[3-(diethylamino)propyl]urea
CID 108889863

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide (CID 41306817) is N-[3-[benzyl(methyl)amino]propyl]-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide is CN(CCCNC(=O)CCN1C(=O)c2ccc(Br)cc2C1=O)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is TYTNEGIWEWPCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3/c1-25(15-16-6-3-2-4-7-16)12-5-11-24-20(27)10-13-26-21(28)18-9-8-17(23)14-19(18)22(26)29/h2-4,6-9,14H,5,10-13,15H2,1H3,(H,24,27).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide?
N-[3-[benzyl(methyl)amino]propyl]-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 458.36 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 41306817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).