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

C22H24N4O3 — CID 167738027

IUPAC3-[6-[[3-[(1S)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@H](N)c1cccc(NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C22H24N4O3/c1-13(23)15-3-2-4-17(10-15)24-11-14-5-6-18-16(9-14)12-26(22(18)29)19-7-8-20(27)25-21(19)28/h2-6,9-10,13,19,24H,7-8,11-12,23H2,1H3,(H,25,27,28)/t13-,19?/m0/s1
InChIKeyJJBLHCMAYSLEQQ-YTJLLHSVSA-N
MW392.46 g/mol
LogP2.08
Rot. Bonds5

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

3-[6-[[3-[(1S)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167738027) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[6-[[3-[(1S)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[3-[(1S)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167738027
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name3-[6-[[3-[(1S)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@H](N)c1cccc(NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C22H24N4O3/c1-13(23)15-3-2-4-17(10-15)24-11-14-5-6-18-16(9-14)12-26(22(18)29)19-7-8-20(27)25-21(19)28/h2-6,9-10,13,19,24H,7-8,11-12,23H2,1H3,(H,25,27,28)/t13-,19?/m0/s1
InChIKeyJJBLHCMAYSLEQQ-YTJLLHSVSA-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-[6-[[3-[(1S)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-[[3-(methylaminomethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735749
3-[5-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729505
3-[6-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
3-[6-[[[3-(methylaminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736958
3-[6-[[[6-(methylamino)-3-pyridinyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714439
3-[6-[[[2-(aminomethyl)pyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735238
3-[3-oxo-6-[(1,2,3,4-tetrahydroisoquinolin-6-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742456
3-[3-oxo-6-[(1,2,3,4-tetrahydroquinolin-7-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723538
3-[6-(3,4-dihydro-2H-chromen-6-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167919213
3-[6-[(6-hydroxynaphthalen-2-yl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166819473
3-[6-[(6,7-dimethoxynaphthalen-2-yl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166819432
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-[(1S)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[3-[(1S)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167738027) is 3-[6-[[3-[(1S)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[3-[(1S)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[3-[(1S)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@H](N)c1cccc(NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1.
What is the InChIKey of 3-[6-[[3-[(1S)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JJBLHCMAYSLEQQ-YTJLLHSVSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-13(23)15-3-2-4-17(10-15)24-11-14-5-6-18-16(9-14)12-26(22(18)29)19-7-8-20(27)25-21(19)28/h2-6,9-10,13,19,24H,7-8,11-12,23H2,1H3,(H,25,27,28)/t13-,19?/m0/s1.
What are the key properties of 3-[6-[[3-[(1S)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[3-[(1S)-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-[6-[[3-[(1S)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167738027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).