N-[(3-acetamidophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

C21H21N3O4 — CID 46477960

IUPACN-[(3-acetamidophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESCC(=O)Nc1cccc(CNC(=O)CCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H21N3O4/c1-14(25)23-16-7-4-6-15(12-16)13-22-19(26)10-5-11-24-20(27)17-8-2-3-9-18(17)21(24)28/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,22,26)(H,23,25)
InChIKeyYDXDRDJFQRIPLT-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.34
Rot. Bonds7

About N-[(3-acetamidophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

N-[(3-acetamidophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 46477960) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[(3-acetamidophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-[(3-acetamidophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
PubChem CID46477960
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-[(3-acetamidophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESCC(=O)Nc1cccc(CNC(=O)CCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H21N3O4/c1-14(25)23-16-7-4-6-15(12-16)13-22-19(26)10-5-11-24-20(27)17-8-2-3-9-18(17)21(24)28/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,22,26)(H,23,25)
InChIKeyYDXDRDJFQRIPLT-UHFFFAOYSA-N
XLogP2.34
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[4-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]phenyl]pyridine-3-carboxamide
CID 108926385
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide
CID 108924041
N-(2-acetamidoethyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 110756142
4-(1,3-dioxoisoindol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 889544
tert-butyl N-[2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918374
[3-[[4-[[4-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928355
4-(1,3-dioxoisoindol-2-yl)-N-[(2-methyl-1H-indol-5-yl)methyl]butanamide
CID 110427774
3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid
CID 1238428
3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid
CID 108767672
3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-N-methylbenzamide
CID 46593452
tert-butyl N-[3-[3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921346
6-(1,3-dioxoisoindol-2-yl)-N-(3-fluorophenyl)hexanamide
CID 5023404

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetamidophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-[(3-acetamidophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (CID 46477960) is N-[(3-acetamidophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-[(3-acetamidophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-[(3-acetamidophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is CC(=O)Nc1cccc(CNC(=O)CCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of N-[(3-acetamidophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is YDXDRDJFQRIPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14(25)23-16-7-4-6-15(12-16)13-22-19(26)10-5-11-24-20(27)17-8-2-3-9-18(17)21(24)28/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,22,26)(H,23,25).
What are the key properties of N-[(3-acetamidophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
N-[(3-acetamidophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 379.42 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetamidophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 46477960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).