N-(2-aminophenyl)-4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide

C26H19N3O3 — CID 139951393

IUPACN-(2-aminophenyl)-4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C26H19N3O3/c27-21-9-1-2-10-22(21)28-24(30)18-13-11-16(12-14-18)15-29-25(31)19-7-3-5-17-6-4-8-20(23(17)19)26(29)32/h1-14H,15,27H2,(H,28,30)
InChIKeyMUJCZTLZNMYBGE-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.47
Rot. Bonds4

About N-(2-aminophenyl)-4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide

N-(2-aminophenyl)-4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide (PubChem CID 139951393) has the molecular formula C26H19N3O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
PubChem CID139951393
Molecular FormulaC26H19N3O3
Molecular Weight421.46 g/mol
Exact Mass421.14
IUPAC NameN-(2-aminophenyl)-4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C26H19N3O3/c27-21-9-1-2-10-22(21)28-24(30)18-13-11-16(12-14-18)15-29-25(31)19-7-3-5-17-6-4-8-20(23(17)19)26(29)32/h1-14H,15,27H2,(H,28,30)
InChIKeyMUJCZTLZNMYBGE-UHFFFAOYSA-N
XLogP4.47
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-6-[(2-oxobenzo[cd]indol-1-yl)methyl]pyridine-3-carboxamide
CID 139951411
N-(2-aminophenyl)-4-(pyrrol-1-ylmethyl)benzamide
CID 174854495
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-methoxyphenyl)benzamide
CID 2994520
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-phenylbenzamide
CID 2995396
N-(2,6-diethylphenyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 31820336
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(6-methyl-2-pyridinyl)benzamide
CID 32700452
N-(2-aminophenyl)-4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]amino]methyl]benzamide
CID 58930493
N-[(E)-(2,6-difluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 6903945
4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
CID 126607991
N-(2-aminophenyl)-4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]benzamide
CID 20785789
4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonamide
CID 71602540
N-(2-aminophenyl)-4-(2,2-dimethylpropyl)benzamide
CID 58916411

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide (CID 139951393) is N-(2-aminophenyl)-4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CN2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide?
The InChIKey is MUJCZTLZNMYBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O3/c27-21-9-1-2-10-22(21)28-24(30)18-13-11-16(12-14-18)15-29-25(31)19-7-3-5-17-6-4-8-20(23(17)19)26(29)32/h1-14H,15,27H2,(H,28,30).
What are the key properties of N-(2-aminophenyl)-4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide?
N-(2-aminophenyl)-4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide has a molecular weight of 421.46 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide is sourced from PubChem (CID 139951393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).