2-[4-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]piperazin-1-yl]-N-propylacetamide

C21H28N4O4 — CID 55376897

IUPAC2-[4-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]piperazin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCN(C(=O)CCN2C(=O)c3ccc(C)cc3C2=O)CC1
InChIInChI=1S/C21H28N4O4/c1-3-7-22-18(26)14-23-9-11-24(12-10-23)19(27)6-8-25-20(28)16-5-4-15(2)13-17(16)21(25)29/h4-5,13H,3,6-12,14H2,1-2H3,(H,22,26)
InChIKeyNRKLBMJOFYNJGV-UHFFFAOYSA-N
MW400.48 g/mol
LogP0.65
Rot. Bonds7

About 2-[4-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]piperazin-1-yl]-N-propylacetamide

2-[4-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]piperazin-1-yl]-N-propylacetamide (PubChem CID 55376897) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[4-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]piperazin-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]piperazin-1-yl]-N-propylacetamide
PubChem CID55376897
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name2-[4-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]piperazin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCN(C(=O)CCN2C(=O)c3ccc(C)cc3C2=O)CC1
InChIInChI=1S/C21H28N4O4/c1-3-7-22-18(26)14-23-9-11-24(12-10-23)19(27)6-8-25-20(28)16-5-4-15(2)13-17(16)21(25)29/h4-5,13H,3,6-12,14H2,1-2H3,(H,22,26)
InChIKeyNRKLBMJOFYNJGV-UHFFFAOYSA-N
XLogP0.65
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(2-piperazin-1-ylethyl)acetamide
CID 119446180
5-methyl-2-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 134061254
2-[4-[2-(2,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]-N-propylacetamide
CID 8786941
2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxobutyl]-5-methylisoindole-1,3-dione
CID 55901271
N-(3-ethoxypropyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 27680688
2-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55451858
4-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoylamino]-N-propylbenzamide
CID 55894451
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 55735354
2-[4-(3-chloropropanoyl)piperazin-1-yl]-N-propylacetamide
CID 54874647
2-[4-(4-hydroxybutanoyl)piperazin-1-yl]-N-propylacetamide
CID 79203329
N-(2-hydroxypropyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 78855951
5-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]pentanoic acid
CID 119234321

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]piperazin-1-yl]-N-propylacetamide?
The IUPAC name of 2-[4-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]piperazin-1-yl]-N-propylacetamide (CID 55376897) is 2-[4-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]piperazin-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[4-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]piperazin-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[4-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]piperazin-1-yl]-N-propylacetamide is CCCNC(=O)CN1CCN(C(=O)CCN2C(=O)c3ccc(C)cc3C2=O)CC1.
What is the InChIKey of 2-[4-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]piperazin-1-yl]-N-propylacetamide?
The InChIKey is NRKLBMJOFYNJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-3-7-22-18(26)14-23-9-11-24(12-10-23)19(27)6-8-25-20(28)16-5-4-15(2)13-17(16)21(25)29/h4-5,13H,3,6-12,14H2,1-2H3,(H,22,26).
What are the key properties of 2-[4-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]piperazin-1-yl]-N-propylacetamide?
2-[4-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]piperazin-1-yl]-N-propylacetamide has a molecular weight of 400.48 g/mol, XLogP of 0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]piperazin-1-yl]-N-propylacetamide is sourced from PubChem (CID 55376897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).