N-(3-aminophenyl)-N-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide

C21H22N4O4 — CID 108873346

IUPACN-(3-aminophenyl)-N-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide
SMILESCC(=O)N(C(=O)Nc1ccc2c(c1)C(=O)N(C(C)(C)C)C2=O)c1cccc(N)c1
InChIInChI=1S/C21H22N4O4/c1-12(26)24(15-7-5-6-13(22)10-15)20(29)23-14-8-9-16-17(11-14)19(28)25(18(16)27)21(2,3)4/h5-11H,22H2,1-4H3,(H,23,29)
InChIKeySOCJZBVXMZGGPG-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.25
Rot. Bonds2

About N-(3-aminophenyl)-N-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide

N-(3-aminophenyl)-N-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide (PubChem CID 108873346) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-(3-aminophenyl)-N-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide.

Molecular Properties

Compound NameN-(3-aminophenyl)-N-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide
PubChem CID108873346
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-(3-aminophenyl)-N-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide
SMILESCC(=O)N(C(=O)Nc1ccc2c(c1)C(=O)N(C(C)(C)C)C2=O)c1cccc(N)c1
InChIInChI=1S/C21H22N4O4/c1-12(26)24(15-7-5-6-13(22)10-15)20(29)23-14-8-9-16-17(11-14)19(28)25(18(16)27)21(2,3)4/h5-11H,22H2,1-4H3,(H,23,29)
InChIKeySOCJZBVXMZGGPG-UHFFFAOYSA-N
XLogP3.25
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-aminophenyl)-N-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide 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-(3-aminophenyl)-N-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide
CID 108874092
N-(3-aminophenyl)-N-[(4-tert-butylphenyl)carbamoyl]acetamide
CID 108884825
N-(2-aminoethyl)-N-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide
CID 108873405
N-(3-aminophenyl)-N-[(3,5-dihydroxyphenyl)carbamoyl]acetamide
CID 108895501
N-(3-aminophenyl)-N-[(3,4,5-trihydroxyphenyl)carbamoyl]acetamide
CID 108871858
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,6-dichlorophenyl)urea
CID 108873432
1-benzyl-3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-propan-2-ylurea
CID 108873183
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(4-tert-butylphenyl)urea
CID 108873381
4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzamide
CID 108873391
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methoxyphenyl)urea
CID 108873285
3-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1-methyl-1-(1-methylpiperidin-4-yl)urea
CID 108873206
N-(3-aminophenyl)-N-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoyl]acetamide
CID 108889881

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-N-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide?
The IUPAC name of N-(3-aminophenyl)-N-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide (CID 108873346) is N-(3-aminophenyl)-N-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide.
What is the SMILES notation for N-(3-aminophenyl)-N-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide?
The canonical SMILES for N-(3-aminophenyl)-N-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide is CC(=O)N(C(=O)Nc1ccc2c(c1)C(=O)N(C(C)(C)C)C2=O)c1cccc(N)c1.
What is the InChIKey of N-(3-aminophenyl)-N-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide?
The InChIKey is SOCJZBVXMZGGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-12(26)24(15-7-5-6-13(22)10-15)20(29)23-14-8-9-16-17(11-14)19(28)25(18(16)27)21(2,3)4/h5-11H,22H2,1-4H3,(H,23,29).
What are the key properties of N-(3-aminophenyl)-N-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide?
N-(3-aminophenyl)-N-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide has a molecular weight of 394.43 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-N-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide is sourced from PubChem (CID 108873346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).