N-tert-butyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide

C19H20N2O3 — CID 19172195

IUPACN-tert-butyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide
SMILESCC(C)(C)NC(=O)CCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C19H20N2O3/c1-19(2,3)20-15(22)10-11-21-17(23)13-8-4-6-12-7-5-9-14(16(12)13)18(21)24/h4-9H,10-11H2,1-3H3,(H,20,22)
InChIKeyRMWSWZVHTQMQGQ-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.74
Rot. Bonds3

About N-tert-butyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide

N-tert-butyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide (PubChem CID 19172195) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-tert-butyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide.

Molecular Properties

Compound NameN-tert-butyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide
PubChem CID19172195
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC NameN-tert-butyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide
SMILESCC(C)(C)NC(=O)CCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C19H20N2O3/c1-19(2,3)20-15(22)10-11-21-17(23)13-8-4-6-12-7-5-9-14(16(12)13)18(21)24/h4-9H,10-11H2,1-3H3,(H,20,22)
InChIKeyRMWSWZVHTQMQGQ-UHFFFAOYSA-N
XLogP2.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-phenylethyl)propanamide
CID 113202430
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186
N-(3-bromophenyl)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide
CID 3373334
N-[2-(tert-butylamino)-2-oxoethyl]-3-(1,3-dioxoisoindol-2-yl)-N-methylpropanamide
CID 9193681
2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione
CID 2877226
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide
CID 4810982
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(methylamino)ethyl]butanamide
CID 119500481
tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate
CID 141299270
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 113202428
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-hydroxyethyl)butanamide
CID 2922128
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide?
The IUPAC name of N-tert-butyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide (CID 19172195) is N-tert-butyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide.
What is the SMILES notation for N-tert-butyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide?
The canonical SMILES for N-tert-butyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide is CC(C)(C)NC(=O)CCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of N-tert-butyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide?
The InChIKey is RMWSWZVHTQMQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-19(2,3)20-15(22)10-11-21-17(23)13-8-4-6-12-7-5-9-14(16(12)13)18(21)24/h4-9H,10-11H2,1-3H3,(H,20,22).
What are the key properties of N-tert-butyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide?
N-tert-butyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide has a molecular weight of 324.38 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide is sourced from PubChem (CID 19172195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).