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

C25H27N5O4 — CID 167722396

IUPAC4-[[4-(4-aminopiperidin-1-yl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNC1CCN(c2ccc(NCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)CC1
InChIInChI=1S/C25H27N5O4/c26-16-10-12-29(13-11-16)18-6-4-17(5-7-18)27-14-15-2-1-3-19-22(15)25(34)30(24(19)33)20-8-9-21(31)28-23(20)32/h1-7,16,20,27H,8-14,26H2,(H,28,31,32)
InChIKeyUUZFWPDERSYJIN-UHFFFAOYSA-N
MW461.52 g/mol
LogP1.63
Rot. Bonds5

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

4-[[4-(4-aminopiperidin-1-yl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167722396) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 4-[[4-(4-aminopiperidin-1-yl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[4-(4-aminopiperidin-1-yl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167722396
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name4-[[4-(4-aminopiperidin-1-yl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNC1CCN(c2ccc(NCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)CC1
InChIInChI=1S/C25H27N5O4/c26-16-10-12-29(13-11-16)18-6-4-17(5-7-18)27-14-15-2-1-3-19-22(15)25(34)30(24(19)33)20-8-9-21(31)28-23(20)32/h1-7,16,20,27H,8-14,26H2,(H,28,31,32)
InChIKeyUUZFWPDERSYJIN-UHFFFAOYSA-N
XLogP1.63
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-(4-aminopiperidin-1-yl)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
4-[(4-aminopiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727971
4-[[4-[(1S)-1-aminoethyl]anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742268
3-[7-[[4-(3-aminopyrrolidin-1-yl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722546
2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperazin-1-yl-3-pyridinyl)amino]methyl]isoindole-1,3-dione
CID 167730329
2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperazin-1-yl-2-pyridinyl)amino]methyl]isoindole-1,3-dione
CID 167741589
2-(2,6-dioxopiperidin-3-yl)-4-[(1,2,3,4-tetrahydroisoquinolin-7-ylamino)methyl]isoindole-1,3-dione
CID 167727601
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-4-hydrazinylbenzamide
CID 169042129
4-[[4-(6-amino-3-pyridinyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168871205
4-[[[(1R,3R)-3-aminocyclohexyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733853
4-[[(2-aminospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167715111
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclopropanecarboxamide
CID 10155135

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-aminopiperidin-1-yl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[4-(4-aminopiperidin-1-yl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167722396) is 4-[[4-(4-aminopiperidin-1-yl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[4-(4-aminopiperidin-1-yl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[4-(4-aminopiperidin-1-yl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NC1CCN(c2ccc(NCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)CC1.
What is the InChIKey of 4-[[4-(4-aminopiperidin-1-yl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is UUZFWPDERSYJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c26-16-10-12-29(13-11-16)18-6-4-17(5-7-18)27-14-15-2-1-3-19-22(15)25(34)30(24(19)33)20-8-9-21(31)28-23(20)32/h1-7,16,20,27H,8-14,26H2,(H,28,31,32).
What are the key properties of 4-[[4-(4-aminopiperidin-1-yl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[4-(4-aminopiperidin-1-yl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 461.52 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-aminopiperidin-1-yl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167722396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).