3-[5-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H24N4O3 — CID 167729505

IUPAC3-[5-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H](N)c1ccc(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1
InChIInChI=1S/C22H24N4O3/c1-13(23)15-4-6-17(7-5-15)24-11-14-2-3-16-12-26(22(29)18(16)10-14)19-8-9-20(27)25-21(19)28/h2-7,10,13,19,24H,8-9,11-12,23H2,1H3,(H,25,27,28)/t13-,19?/m1/s1
InChIKeyCPUXPVUPBAATKA-BSOCMFCZSA-N
MW392.46 g/mol
LogP2.08
Rot. Bonds5

About 3-[5-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167729505) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[5-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167729505
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name3-[5-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H](N)c1ccc(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1
InChIInChI=1S/C22H24N4O3/c1-13(23)15-4-6-17(7-5-15)24-11-14-2-3-16-12-26(22(29)18(16)10-14)19-8-9-20(27)25-21(19)28/h2-7,10,13,19,24H,8-9,11-12,23H2,1H3,(H,25,27,28)/t13-,19?/m1/s1
InChIKeyCPUXPVUPBAATKA-BSOCMFCZSA-N
XLogP2.08
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[5-[[(2-amino-2,3-dihydro-1H-inden-5-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735731
3-[6-[[3-[(1S)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738027
3-[5-[[[4-(2-aminopropyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723315
3-[5-[[(2-amino-4-pyridinyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721264
3-[7-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741257
3-[5-[[(1-amino-2,3-dimethylbutan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732884
3-[5-[[(2-amino-3,4-dimethylpentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733171
3-[5-[[[(2S)-2-aminobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730010
3-[5-[(2-aminobutylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718983
3-[5-[[1-(methylamino)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733544
3-[5-[[[(2S)-2-amino-2-cyclopropylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736708
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167729505) is 3-[5-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H](N)c1ccc(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1.
What is the InChIKey of 3-[5-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is CPUXPVUPBAATKA-BSOCMFCZSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-13(23)15-4-6-17(7-5-15)24-11-14-2-3-16-12-26(22(29)18(16)10-14)19-8-9-20(27)25-21(19)28/h2-7,10,13,19,24H,8-9,11-12,23H2,1H3,(H,25,27,28)/t13-,19?/m1/s1.
What are the key properties of 3-[5-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 392.46 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167729505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).