5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H20N4O4 — CID 167738128

IUPAC5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1cccc(CNCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C21H20N4O4/c22-14-3-1-2-12(8-14)10-23-11-13-4-5-15-16(9-13)21(29)25(20(15)28)17-6-7-18(26)24-19(17)27/h1-5,8-9,17,23H,6-7,10-11,22H2,(H,24,26,27)
InChIKeyCWMZKUDFGZDTEL-UHFFFAOYSA-N
MW392.42 g/mol
LogP0.96
Rot. Bonds5

About 5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167738128) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167738128
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1cccc(CNCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C21H20N4O4/c22-14-3-1-2-12(8-14)10-23-11-13-4-5-15-16(9-13)21(29)25(20(15)28)17-6-7-18(26)24-19(17)27/h1-5,8-9,17,23H,6-7,10-11,22H2,(H,24,26,27)
InChIKeyCWMZKUDFGZDTEL-UHFFFAOYSA-N
XLogP0.96
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[[(1R,2R)-2-aminocyclobutyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738259
5-[[(6-amino-2-pyridinyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733851
5-[[(3-aminooxetan-3-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731483
5-[[[(2R)-2-amino-3-methylbutyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728846
5-[(2,3-dihydro-1H-isoindol-4-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731075
5-[[3-(2-aminoethyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737331
5-[[[2-(aminomethyl)-3-hydroxypropyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731493
5-[[(2-amino-3-pyridinyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733333
5-[[[(1R,3R)-3-aminocyclohexyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727809
5-[[(3-amino-2-hydroxy-2-methylpropyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167729863
5-[[(4-amino-4-methylpentyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716317
5-[(2,3-dihydro-1H-isoindol-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720390

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167738128) is 5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1cccc(CNCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c1.
What is the InChIKey of 5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is CWMZKUDFGZDTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c22-14-3-1-2-12(8-14)10-23-11-13-4-5-15-16(9-13)21(29)25(20(15)28)17-6-7-18(26)24-19(17)27/h1-5,8-9,17,23H,6-7,10-11,22H2,(H,24,26,27).
What are the key properties of 5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 392.42 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167738128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).