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

C23H20N2O3 — CID 3625336

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-phenylbutanamide
SMILESCN(C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1
InChIInChI=1S/C23H20N2O3/c1-24(17-10-3-2-4-11-17)20(26)14-7-15-25-22(27)18-12-5-8-16-9-6-13-19(21(16)18)23(25)28/h2-6,8-13H,7,14-15H2,1H3
InChIKeyNGTLIQKVFTWNAQ-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.88
Rot. Bonds5

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

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-phenylbutanamide (PubChem CID 3625336) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-phenylbutanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-phenylbutanamide
PubChem CID3625336
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-phenylbutanamide
SMILESCN(C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1
InChIInChI=1S/C23H20N2O3/c1-24(17-10-3-2-4-11-17)20(26)14-7-15-25-22(27)18-12-5-8-16-9-6-13-19(21(16)18)23(25)28/h2-6,8-13H,7,14-15H2,1H3
InChIKeyNGTLIQKVFTWNAQ-UHFFFAOYSA-N
XLogP3.88
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Amonafide
CID 50515
Mitonafide
CID 327044
2-butyl-6-(butylamino)-1H-benzo(de)isoquinoline-1,3(2H)-dione
CID 87935
Pigment Red 149
CID 62555
C.I. Pigment Red 178
CID 62476
Solvent Yellow 44
CID 75589
4-Amino-N-phenyl-1,8-naphthalimide
CID 202512
1H-Benz(de)isoquinoline-1,3(2H)-dione, 5-amino-2-(2-(diethylamino)ethyl)-
CID 328773
2-Benzyl-1H-benzo(de)isoquinoline-1,3(2H)-dione
CID 267579
2-(3-Dimethylamino-propyl)-benzo[de]isoquinoline-1,3-dione
CID 2834616
6-Dimethylamino-2-methyl-benzo[de]isoquinoline-1,3-dione
CID 2849973
Azonafide
CID 9948896

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-phenylbutanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-phenylbutanamide (CID 3625336) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-phenylbutanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-phenylbutanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-phenylbutanamide is CN(C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-phenylbutanamide?
The InChIKey is NGTLIQKVFTWNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3/c1-24(17-10-3-2-4-11-17)20(26)14-7-15-25-22(27)18-12-5-8-16-9-6-13-19(21(16)18)23(25)28/h2-6,8-13H,7,14-15H2,1H3.
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-phenylbutanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-phenylbutanamide has a molecular weight of 372.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methyl-N-phenylbutanamide is sourced from PubChem (CID 3625336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).