4-[[4-[(1S)-1-aminoethyl]anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C22H22N4O4 — CID 167742268

IUPAC4-[[4-[(1S)-1-aminoethyl]anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESC[C@H](N)c1ccc(NCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C22H22N4O4/c1-12(23)13-5-7-15(8-6-13)24-11-14-3-2-4-16-19(14)22(30)26(21(16)29)17-9-10-18(27)25-20(17)28/h2-8,12,17,24H,9-11,23H2,1H3,(H,25,27,28)/t12-,17?/m0/s1
InChIKeyHRIUZMLRLNOSOM-WHUIICBVSA-N
MW406.44 g/mol
LogP1.72
Rot. Bonds5

About 4-[[4-[(1S)-1-aminoethyl]anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[4-[(1S)-1-aminoethyl]anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167742268) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-[[4-[(1S)-1-aminoethyl]anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[4-[(1S)-1-aminoethyl]anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167742268
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name4-[[4-[(1S)-1-aminoethyl]anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESC[C@H](N)c1ccc(NCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C22H22N4O4/c1-12(23)13-5-7-15(8-6-13)24-11-14-3-2-4-16-19(14)22(30)26(21(16)29)17-9-10-18(27)25-20(17)28/h2-8,12,17,24H,9-11,23H2,1H3,(H,25,27,28)/t12-,17?/m0/s1
InChIKeyHRIUZMLRLNOSOM-WHUIICBVSA-N
XLogP1.72
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-[(1S)-1-aminoethyl]anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

4-[[4-(2-aminoethyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737085
3-[7-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741257
4-[[4-(4-aminopiperidin-1-yl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167722396
2-(2,6-dioxopiperidin-3-yl)-4-[(1,2,3,4-tetrahydroisoquinolin-7-ylamino)methyl]isoindole-1,3-dione
CID 167727601
4-[[(2-amino-3,3,3-trifluoropropyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741997
4-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741064
4-[[(5-amino-1-methylpyrazol-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167739086
4-[[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742462
4-[(4-aminoheptylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716843
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
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-4-hydrazinylbenzamide
CID 169042129

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1S)-1-aminoethyl]anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[4-[(1S)-1-aminoethyl]anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167742268) is 4-[[4-[(1S)-1-aminoethyl]anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[4-[(1S)-1-aminoethyl]anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[4-[(1S)-1-aminoethyl]anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C[C@H](N)c1ccc(NCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of 4-[[4-[(1S)-1-aminoethyl]anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is HRIUZMLRLNOSOM-WHUIICBVSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-12(23)13-5-7-15(8-6-13)24-11-14-3-2-4-16-19(14)22(30)26(21(16)29)17-9-10-18(27)25-20(17)28/h2-8,12,17,24H,9-11,23H2,1H3,(H,25,27,28)/t12-,17?/m0/s1.
What are the key properties of 4-[[4-[(1S)-1-aminoethyl]anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[4-[(1S)-1-aminoethyl]anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 406.44 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1S)-1-aminoethyl]anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167742268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).