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

C27H28N2O3 — CID 5234030

IUPACN-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]pentanamide
SMILESCCCCC(=O)N(CCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccc(C)cc1C
InChIInChI=1S/C27H28N2O3/c1-4-5-12-24(30)28(23-14-13-18(2)17-19(23)3)15-16-29-26(31)21-10-6-8-20-9-7-11-22(25(20)21)27(29)32/h6-11,13-14,17H,4-5,12,15-16H2,1-3H3
InChIKeyCYDPUELIXKRVJU-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.28
Rot. Bonds7

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

N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]pentanamide (PubChem CID 5234030) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]pentanamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]pentanamide
PubChem CID5234030
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC NameN-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]pentanamide
SMILESCCCCC(=O)N(CCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccc(C)cc1C
InChIInChI=1S/C27H28N2O3/c1-4-5-12-24(30)28(23-14-13-18(2)17-19(23)3)15-16-29-26(31)21-10-6-8-20-9-7-11-22(25(20)21)27(29)32/h6-11,13-14,17H,4-5,12,15-16H2,1-3H3
InChIKeyCYDPUELIXKRVJU-UHFFFAOYSA-N
XLogP5.28
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.28
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

4-benzoyl-N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzamide
CID 3617340
N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]furan-2-carboxamide
CID 4148265
N-(2,4-dimethylphenyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methoxybenzamide
CID 5114854
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-methyl-N-(2-methylphenyl)benzamide
CID 4036482
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dimethyl-N-(2-methylphenyl)benzamide
CID 4036484
N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2,4-dimethylphenyl)-2,2-dimethylpropanamide
CID 3930711
(2,5-dimethylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 7184898
3-(2,4-dimethyl-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320928
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane
CID 143501202
N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methylphenyl)propanamide
CID 5021470
N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-4-fluoro-N-(2-methylphenyl)benzamide
CID 4222452
N-(2-chloro-4-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 42991928

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]pentanamide?
The IUPAC name of N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]pentanamide (CID 5234030) is N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]pentanamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]pentanamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]pentanamide is CCCCC(=O)N(CCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccc(C)cc1C.
What is the InChIKey of N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]pentanamide?
The InChIKey is CYDPUELIXKRVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-4-5-12-24(30)28(23-14-13-18(2)17-19(23)3)15-16-29-26(31)21-10-6-8-20-9-7-11-22(25(20)21)27(29)32/h6-11,13-14,17H,4-5,12,15-16H2,1-3H3.
What are the key properties of N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]pentanamide?
N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]pentanamide has a molecular weight of 428.53 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]pentanamide is sourced from PubChem (CID 5234030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).