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

C28H24N2O4 — CID 37429584

IUPACN-benzyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N(Cc1ccccc1)Cc1ccco1
InChIInChI=1S/C28H24N2O4/c31-25(29(19-22-12-7-17-34-22)18-20-8-2-1-3-9-20)15-6-16-30-27(32)23-13-4-10-21-11-5-14-24(26(21)23)28(30)33/h1-5,7-14,17H,6,15-16,18-19H2
InChIKeyBJDFJOIIRSCMSQ-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.04
Rot. Bonds8

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

N-benzyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide (PubChem CID 37429584) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-benzyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide.

Molecular Properties

Compound NameN-benzyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide
PubChem CID37429584
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC NameN-benzyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N(Cc1ccccc1)Cc1ccco1
InChIInChI=1S/C28H24N2O4/c31-25(29(19-22-12-7-17-34-22)18-20-8-2-1-3-9-20)15-6-16-30-27(32)23-13-4-10-21-11-5-14-24(26(21)23)28(30)33/h1-5,7-14,17H,6,15-16,18-19H2
InChIKeyBJDFJOIIRSCMSQ-UHFFFAOYSA-N
XLogP5.04
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.04
H-Bond Donors ≤ 50
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-(furan-2-ylmethyl)-N-methylbutanamide
CID 27739569
N,N-dibenzyl-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 91963142
N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(furan-2-ylmethyl)propanamide
CID 37428744
N-[4-[benzyl(furan-2-ylmethyl)amino]-4-oxobutyl]furan-2-carboxamide
CID 37429112
N-benzyl-N-(furan-2-ylmethyl)-2-naphthalen-1-ylacetamide
CID 18830847
N-[(4-chlorophenyl)methyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 26731693
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[furan-2-yl(phenyl)methyl]butanamide
CID 134029343
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-(1-phenylethyl)butanamide
CID 43021998
N-benzyl-N-(furan-2-ylmethyl)-2-(methylamino)acetamide;hydrochloride
CID 120703561
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363385
sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 23680122
benzyl-[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid
CID 57370580

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide?
The IUPAC name of N-benzyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide (CID 37429584) is N-benzyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide.
What is the SMILES notation for N-benzyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide?
The canonical SMILES for N-benzyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide is O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N(Cc1ccccc1)Cc1ccco1.
What is the InChIKey of N-benzyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide?
The InChIKey is BJDFJOIIRSCMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c31-25(29(19-22-12-7-17-34-22)18-20-8-2-1-3-9-20)15-6-16-30-27(32)23-13-4-10-21-11-5-14-24(26(21)23)28(30)33/h1-5,7-14,17H,6,15-16,18-19H2.
What are the key properties of N-benzyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide?
N-benzyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide has a molecular weight of 452.51 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(furan-2-ylmethyl)butanamide is sourced from PubChem (CID 37429584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).