4-[[(3-amino-2,2-dimethylcyclobutyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H26N4O4 — CID 167732341

IUPAC4-[[(3-amino-2,2-dimethylcyclobutyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC1(C)C(N)CC1CNCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H26N4O4/c1-21(2)12(8-15(21)22)10-23-9-11-4-3-5-13-17(11)20(29)25(19(13)28)14-6-7-16(26)24-18(14)27/h3-5,12,14-15,23H,6-10,22H2,1-2H3,(H,24,26,27)
InChIKeyVRSCZXMOAAAMTH-UHFFFAOYSA-N
MW398.46 g/mol
LogP0.55
Rot. Bonds5

About 4-[[(3-amino-2,2-dimethylcyclobutyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[(3-amino-2,2-dimethylcyclobutyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167732341) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[[(3-amino-2,2-dimethylcyclobutyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[(3-amino-2,2-dimethylcyclobutyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167732341
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name4-[[(3-amino-2,2-dimethylcyclobutyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC1(C)C(N)CC1CNCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H26N4O4/c1-21(2)12(8-15(21)22)10-23-9-11-4-3-5-13-17(11)20(29)25(19(13)28)14-6-7-16(26)24-18(14)27/h3-5,12,14-15,23H,6-10,22H2,1-2H3,(H,24,26,27)
InChIKeyVRSCZXMOAAAMTH-UHFFFAOYSA-N
XLogP0.55
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-[[[(2R)-pyrrolidin-2-yl]methylamino]methyl]isoindole-1,3-dione
CID 167725576
4-[[[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167723597
2-(2,6-dioxopiperidin-3-yl)-4-[[(3-methylpiperidin-4-yl)methylamino]methyl]isoindole-1,3-dione
CID 167716781
4-[[(2-aminospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167715111
4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724884
4-[(2-azaspiro[4.5]decan-8-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167725877
4-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727973
4-[[[(1R,3R)-3-aminocyclohexyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733853
4-[[(2-amino-3,3,3-trifluoropropyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741997
4-[(3-amino-3-methylazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742001
4-[[[(1R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167730533
4-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167734587

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-amino-2,2-dimethylcyclobutyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[(3-amino-2,2-dimethylcyclobutyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167732341) is 4-[[(3-amino-2,2-dimethylcyclobutyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[(3-amino-2,2-dimethylcyclobutyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[(3-amino-2,2-dimethylcyclobutyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC1(C)C(N)CC1CNCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 4-[[(3-amino-2,2-dimethylcyclobutyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is VRSCZXMOAAAMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-21(2)12(8-15(21)22)10-23-9-11-4-3-5-13-17(11)20(29)25(19(13)28)14-6-7-16(26)24-18(14)27/h3-5,12,14-15,23H,6-10,22H2,1-2H3,(H,24,26,27).
What are the key properties of 4-[[(3-amino-2,2-dimethylcyclobutyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[(3-amino-2,2-dimethylcyclobutyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 398.46 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-amino-2,2-dimethylcyclobutyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167732341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).