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

C24H21ClN2O3 — CID 112761373

IUPACN-[1-(4-chlorophenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
SMILESCC(NC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN2O3/c1-15(16-10-12-18(25)13-11-16)26-21(28)9-4-14-27-23(29)19-7-2-5-17-6-3-8-20(22(17)19)24(27)30/h2-3,5-8,10-13,15H,4,9,14H2,1H3,(H,26,28)
InChIKeyMWXVMSVUFOBCQR-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.75
Rot. Bonds6

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

N-[1-(4-chlorophenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide (PubChem CID 112761373) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
PubChem CID112761373
Molecular FormulaC24H21ClN2O3
Molecular Weight420.90 g/mol
Exact Mass420.12
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
SMILESCC(NC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN2O3/c1-15(16-10-12-18(25)13-11-16)26-21(28)9-4-14-27-23(29)19-7-2-5-17-6-3-8-20(22(17)19)24(27)30/h2-3,5-8,10-13,15H,4,9,14H2,1H3,(H,26,28)
InChIKeyMWXVMSVUFOBCQR-UHFFFAOYSA-N
XLogP4.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.75
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-pentan-3-ylbutanamide
CID 4810982
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 60593086
4-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 41014156
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
N-(4-chloro-2-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 7914697
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide
CID 42120764
4-(1,3-dioxoisoindol-2-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide
CID 46413663
5-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]pentanamide
CID 81352741
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1-morpholin-4-ylpropan-2-yl)butanamide
CID 55723105
N-[(4-chlorophenyl)methyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 26731693
N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride
CID 119495415
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 7184818

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide (CID 112761373) is N-[1-(4-chlorophenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide is CC(NC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
The InChIKey is MWXVMSVUFOBCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c1-15(16-10-12-18(25)13-11-16)26-21(28)9-4-14-27-23(29)19-7-2-5-17-6-3-8-20(22(17)19)24(27)30/h2-3,5-8,10-13,15H,4,9,14H2,1H3,(H,26,28).
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
N-[1-(4-chlorophenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide has a molecular weight of 420.90 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide is sourced from PubChem (CID 112761373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).