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

C27H29N3O4 — CID 42987393

IUPACN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
SMILESCOc1ccc(C(CNC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)N(C)C)cc1
InChIInChI=1S/C27H29N3O4/c1-29(2)23(18-12-14-20(34-3)15-13-18)17-28-24(31)11-6-16-30-26(32)21-9-4-7-19-8-5-10-22(25(19)21)27(30)33/h4-5,7-10,12-15,23H,6,11,16-17H2,1-3H3,(H,28,31)
InChIKeyXLYPOBKADUPPCG-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.64
Rot. Bonds9

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

N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide (PubChem CID 42987393) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
PubChem CID42987393
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC NameN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
SMILESCOc1ccc(C(CNC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)N(C)C)cc1
InChIInChI=1S/C27H29N3O4/c1-29(2)23(18-12-14-20(34-3)15-13-18)17-28-24(31)11-6-16-30-26(32)21-9-4-7-19-8-5-10-22(25(19)21)27(30)33/h4-5,7-10,12-15,23H,6,11,16-17H2,1-3H3,(H,28,31)
InChIKeyXLYPOBKADUPPCG-UHFFFAOYSA-N
XLogP3.64
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(methylamino)ethyl]butanamide
CID 119500481
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methoxybutyl)butanamide
CID 55724619
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 46592044
methyl 4-[[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]methyl]benzoate
CID 4810758
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
4-(1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]butanamide
CID 18200491
N-[2-(dimethylamino)-2-phenylethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 51265030
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-hydroxyethyl)butanamide
CID 2922128
N-[1-(4-methoxyphenyl)-3-methylbutyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 132668944
N-[1-(4-chlorophenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 112761373
3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid
CID 119351013
[2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4280885

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
The IUPAC name of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide (CID 42987393) is N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide is COc1ccc(C(CNC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)N(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
The InChIKey is XLYPOBKADUPPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-29(2)23(18-12-14-20(34-3)15-13-18)17-28-24(31)11-6-16-30-26(32)21-9-4-7-19-8-5-10-22(25(19)21)27(30)33/h4-5,7-10,12-15,23H,6,11,16-17H2,1-3H3,(H,28,31).
What are the key properties of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide has a molecular weight of 459.55 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide is sourced from PubChem (CID 42987393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).