4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C18H20N4O4 — CID 167724884

IUPAC4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNC/C=C\CNCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H20N4O4/c19-8-1-2-9-20-10-11-4-3-5-12-15(11)18(26)22(17(12)25)13-6-7-14(23)21-16(13)24/h1-5,13,20H,6-10,19H2,(H,21,23,24)/b2-1-
InChIKeyWWIFTBWTDCOCOQ-UPHRSURJSA-N
MW356.38 g/mol
LogP-0.31
Rot. Bonds6

About 4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167724884) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167724884
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNC/C=C\CNCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H20N4O4/c19-8-1-2-9-20-10-11-4-3-5-12-15(11)18(26)22(17(12)25)13-6-7-14(23)21-16(13)24/h1-5,13,20H,6-10,19H2,(H,21,23,24)/b2-1-
InChIKeyWWIFTBWTDCOCOQ-UPHRSURJSA-N
XLogP-0.31
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167734587
4-[[2-[2-(2-aminoethoxy)ethoxy]ethylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741043
4-[[3-(2-aminoethoxy)propylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735926
4-[[(2-amino-3,3,3-trifluoropropyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741997
4-[[4-(2-aminoethyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737085
4-[[5-(aminomethyl)-6-azaspiro[3.4]octan-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724156
4-[[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742462
2-(2,6-dioxopiperidin-3-yl)-4-[[[(2R)-pyrrolidin-2-yl]methylamino]methyl]isoindole-1,3-dione
CID 167725576
2-(2,6-dioxopiperidin-3-yl)-4-[(2-piperidin-2-ylethylamino)methyl]isoindole-1,3-dione
CID 167732427
4-[[(3-amino-2,2-dimethylcyclobutyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167732341
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclopropanecarboxamide
CID 10155135
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811

Frequently Asked Questions

What is the IUPAC name of 4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167724884) is 4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NC/C=C\CNCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is WWIFTBWTDCOCOQ-UPHRSURJSA-N. The full InChI is InChI=1S/C18H20N4O4/c19-8-1-2-9-20-10-11-4-3-5-12-15(11)18(26)22(17(12)25)13-6-7-14(23)21-16(13)24/h1-5,13,20H,6-10,19H2,(H,21,23,24)/b2-1-.
What are the key properties of 4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 356.38 g/mol, XLogP of -0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167724884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).