2-[2-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]isoindole-1,3-dione

C25H32N4O2 — CID 91086078

IUPAC2-[2-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]isoindole-1,3-dione
SMILESC[C@H](CCN)N1CCC(NC(CN2C(=O)c3ccccc3C2=O)c2ccccc2)CC1
InChIInChI=1S/C25H32N4O2/c1-18(11-14-26)28-15-12-20(13-16-28)27-23(19-7-3-2-4-8-19)17-29-24(30)21-9-5-6-10-22(21)25(29)31/h2-10,18,20,23,27H,11-17,26H2,1H3/t18-,23?/m1/s1
InChIKeyWRFNJGBYMJSDQG-FKSKYRLFSA-N
MW420.56 g/mol
LogP2.82
Rot. Bonds8

About 2-[2-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]isoindole-1,3-dione

2-[2-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]isoindole-1,3-dione (PubChem CID 91086078) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[2-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]isoindole-1,3-dione
PubChem CID91086078
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name2-[2-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]isoindole-1,3-dione
SMILESC[C@H](CCN)N1CCC(NC(CN2C(=O)c3ccccc3C2=O)c2ccccc2)CC1
InChIInChI=1S/C25H32N4O2/c1-18(11-14-26)28-15-12-20(13-16-28)27-23(19-7-3-2-4-8-19)17-29-24(30)21-9-5-6-10-22(21)25(29)31/h2-10,18,20,23,27H,11-17,26H2,1H3/t18-,23?/m1/s1
InChIKeyWRFNJGBYMJSDQG-FKSKYRLFSA-N
XLogP2.82
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]isoindole-1,3-dione (CID 91086078) is 2-[2-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]isoindole-1,3-dione is C[C@H](CCN)N1CCC(NC(CN2C(=O)c3ccccc3C2=O)c2ccccc2)CC1.
What is the InChIKey of 2-[2-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]isoindole-1,3-dione?
The InChIKey is WRFNJGBYMJSDQG-FKSKYRLFSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-18(11-14-26)28-15-12-20(13-16-28)27-23(19-7-3-2-4-8-19)17-29-24(30)21-9-5-6-10-22(21)25(29)31/h2-10,18,20,23,27H,11-17,26H2,1H3/t18-,23?/m1/s1.
What are the key properties of 2-[2-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]isoindole-1,3-dione?
2-[2-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]isoindole-1,3-dione has a molecular weight of 420.56 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]isoindole-1,3-dione is sourced from PubChem (CID 91086078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).