N-(4-acetamido-3-chlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide

C21H20ClN3O4 — CID 25469263

IUPACN-(4-acetamido-3-chlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3ccc(NC(C)=O)c(Cl)c3)cc2C1=O
InChIInChI=1S/C21H20ClN3O4/c1-3-4-9-25-20(28)15-7-5-13(10-16(15)21(25)29)19(27)24-14-6-8-18(17(22)11-14)23-12(2)26/h5-8,10-11H,3-4,9H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyYSPAFICUODDFRT-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.95
Rot. Bonds6

About N-(4-acetamido-3-chlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide

N-(4-acetamido-3-chlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide (PubChem CID 25469263) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is N-(4-acetamido-3-chlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(4-acetamido-3-chlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
PubChem CID25469263
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC NameN-(4-acetamido-3-chlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3ccc(NC(C)=O)c(Cl)c3)cc2C1=O
InChIInChI=1S/C21H20ClN3O4/c1-3-4-9-25-20(28)15-7-5-13(10-16(15)21(25)29)19(27)24-14-6-8-18(17(22)11-14)23-12(2)26/h5-8,10-11H,3-4,9H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyYSPAFICUODDFRT-UHFFFAOYSA-N
XLogP3.95
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-acetamido-3-chlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-amino-3,5-dichlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 27160971
2-butyl-N-(3,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 3900197
2-butyl-N-(2-chloro-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9320735
2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803
2-butyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide
CID 32603541
N-(5-amino-2-methylphenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 120568324
2-butyl-1,3-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)isoindole-5-carboxamide
CID 26252592
2-butyl-1,3-dioxo-N-[3-(thiophene-2-carbonylamino)phenyl]isoindole-5-carboxamide
CID 31520702
N-(3,5-dichloro-4-hydroxyphenyl)-2-ethyl-1,3-dioxoisoindole-5-carboxamide
CID 17342556
2-butyl-1,3-dioxo-N-[4-(phenylsulfamoyl)phenyl]isoindole-5-carboxamide
CID 24638088
2-butyl-1,3-dioxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)isoindole-5-carboxamide
CID 5135886

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamido-3-chlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(4-acetamido-3-chlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide (CID 25469263) is N-(4-acetamido-3-chlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(4-acetamido-3-chlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(4-acetamido-3-chlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(NC(C)=O)c(Cl)c3)cc2C1=O.
What is the InChIKey of N-(4-acetamido-3-chlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is YSPAFICUODDFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-3-4-9-25-20(28)15-7-5-13(10-16(15)21(25)29)19(27)24-14-6-8-18(17(22)11-14)23-12(2)26/h5-8,10-11H,3-4,9H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-(4-acetamido-3-chlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide?
N-(4-acetamido-3-chlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 413.86 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamido-3-chlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 25469263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).