3-[7-[(4-amino-N-methylanilino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H22N4O3 — CID 167727583

About 3-[7-[(4-amino-N-methylanilino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[(4-amino-N-methylanilino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167727583) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[7-[(4-amino-N-methylanilino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[(4-amino-N-methylanilino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167727583
• Molecular Formula: C21H22N4O3
• Molecular Weight: 378.43 g/mol
• Exact Mass: 378.17
• IUPAC Name: 3-[7-[(4-amino-N-methylanilino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CN(Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1ccc(N)cc1
• InChI: InChI=1S/C21H22N4O3/c1-24(15-7-5-14(22)6-8-15)11-13-3-2-4-16-17(13)12-25(21(16)28)18-9-10-19(26)23-20(18)27/h2-8,18H,9-12,22H2,1H3,(H,23,26,27)
• InChIKey: PHUALGXBQYQWEI-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.43
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(4-amino-N-methylanilino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[(4-amino-N-methylanilino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167727583) is 3-[7-[(4-amino-N-methylanilino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[(4-amino-N-methylanilino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[(4-amino-N-methylanilino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN(Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1ccc(N)cc1.

What is the InChIKey of 3-[7-[(4-amino-N-methylanilino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is PHUALGXBQYQWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-24(15-7-5-14(22)6-8-15)11-13-3-2-4-16-17(13)12-25(21(16)28)18-9-10-19(26)23-20(18)27/h2-8,18H,9-12,22H2,1H3,(H,23,26,27).

What are the key properties of 3-[7-[(4-amino-N-methylanilino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[(4-amino-N-methylanilino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 378.43 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[(4-amino-N-methylanilino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167727583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).