N-(5-amino-2-methylphenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide

C20H21N3O3 — CID 120568324

IUPACN-(5-amino-2-methylphenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3cc(N)ccc3C)cc2C1=O
InChIInChI=1S/C20H21N3O3/c1-3-4-9-23-19(25)15-8-6-13(10-16(15)20(23)26)18(24)22-17-11-14(21)7-5-12(17)2/h5-8,10-11H,3-4,9,21H2,1-2H3,(H,22,24)
InChIKeyHOCIWMBPTIITHW-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.23
Rot. Bonds5

About N-(5-amino-2-methylphenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide

N-(5-amino-2-methylphenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide (PubChem CID 120568324) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-(5-amino-2-methylphenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(5-amino-2-methylphenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
PubChem CID120568324
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-(5-amino-2-methylphenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3cc(N)ccc3C)cc2C1=O
InChIInChI=1S/C20H21N3O3/c1-3-4-9-23-19(25)15-8-6-13(10-16(15)20(23)26)18(24)22-17-11-14(21)7-5-12(17)2/h5-8,10-11H,3-4,9,21H2,1-2H3,(H,22,24)
InChIKeyHOCIWMBPTIITHW-UHFFFAOYSA-N
XLogP3.23
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.23
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

2-butyl-N-(2-methyl-5-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 75444661
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803
2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
N-(4-amino-3,5-dichlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 27160971
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7624685
2-butyl-N-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carboxamide
CID 78783512
2-butyl-N-(3,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 3900197
N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 56516149
N-(4-acetamido-3-chlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 25469263
2-butyl-N-(2-chloro-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9320735
5-amino-2-dodecylisoindole-1,3-dione
CID 100925036
5-amino-2-decylisoindole-1,3-dione
CID 132514130

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-methylphenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(5-amino-2-methylphenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide (CID 120568324) is N-(5-amino-2-methylphenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(5-amino-2-methylphenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(5-amino-2-methylphenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)Nc3cc(N)ccc3C)cc2C1=O.
What is the InChIKey of N-(5-amino-2-methylphenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is HOCIWMBPTIITHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-3-4-9-23-19(25)15-8-6-13(10-16(15)20(23)26)18(24)22-17-11-14(21)7-5-12(17)2/h5-8,10-11H,3-4,9,21H2,1-2H3,(H,22,24).
What are the key properties of N-(5-amino-2-methylphenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide?
N-(5-amino-2-methylphenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-methylphenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 120568324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).