N-(4-cyanophenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide

C23H17N3O3 — CID 46797444

IUPACN-(4-cyanophenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
SMILESN#Cc1ccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C23H17N3O3/c24-14-15-9-11-17(12-10-15)25-20(27)8-3-13-26-22(28)18-6-1-4-16-5-2-7-19(21(16)18)23(26)29/h1-2,4-7,9-12H,3,8,13H2,(H,25,27)
InChIKeyMDBXQOFSFNGQQY-UHFFFAOYSA-N
MW383.41 g/mol
LogP3.73
Rot. Bonds5

About N-(4-cyanophenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide

N-(4-cyanophenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide (PubChem CID 46797444) has the molecular formula C23H17N3O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is N-(4-cyanophenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
PubChem CID46797444
Molecular FormulaC23H17N3O3
Molecular Weight383.41 g/mol
Exact Mass383.13
IUPAC NameN-(4-cyanophenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
SMILESN#Cc1ccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C23H17N3O3/c24-14-15-9-11-17(12-10-15)25-20(27)8-3-13-26-22(28)18-6-1-4-16-5-2-7-19(21(16)18)23(26)29/h1-2,4-7,9-12H,3,8,13H2,(H,25,27)
InChIKeyMDBXQOFSFNGQQY-UHFFFAOYSA-N
XLogP3.73
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(2-methylpropanoylamino)phenyl]butanamide
CID 42120764
N-(4-cyanophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 973423
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methylsulfonylphenyl)butanamide
CID 26239284
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide
CID 46540809
N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 55531748
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pyridin-3-ylbutanamide
CID 2860847
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(9H-fluoren-2-yl)butanamide
CID 39864050
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide
CID 56517069
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-quinolin-3-ylbutanamide
CID 31030912
N,N'-bis(4-cyanophenyl)pentanediamide
CID 730657
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
The IUPAC name of N-(4-cyanophenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide (CID 46797444) is N-(4-cyanophenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide.
What is the SMILES notation for N-(4-cyanophenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
The canonical SMILES for N-(4-cyanophenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide is N#Cc1ccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of N-(4-cyanophenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
The InChIKey is MDBXQOFSFNGQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3/c24-14-15-9-11-17(12-10-15)25-20(27)8-3-13-26-22(28)18-6-1-4-16-5-2-7-19(21(16)18)23(26)29/h1-2,4-7,9-12H,3,8,13H2,(H,25,27).
What are the key properties of N-(4-cyanophenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
N-(4-cyanophenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide has a molecular weight of 383.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide is sourced from PubChem (CID 46797444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).