3-[6-[(4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H21N3O4 — CID 163524425

IUPAC3-[6-[(4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1ccc(CNc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C21H21N3O4/c1-28-16-5-2-13(3-6-16)11-22-15-4-7-17-14(10-15)12-24(21(17)27)18-8-9-19(25)23-20(18)26/h2-7,10,18,22H,8-9,11-12H2,1H3,(H,23,25,26)
InChIKeyDNNLAYKDVNFKRI-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.07
Rot. Bonds5

About 3-[6-[(4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 163524425) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-[6-[(4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID163524425
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name3-[6-[(4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1ccc(CNc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C21H21N3O4/c1-28-16-5-2-13(3-6-16)11-22-15-4-7-17-14(10-15)12-24(21(17)27)18-8-9-19(25)23-20(18)26/h2-7,10,18,22H,8-9,11-12H2,1H3,(H,23,25,26)
InChIKeyDNNLAYKDVNFKRI-UHFFFAOYSA-N
XLogP2.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.07
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 3-[6-[(4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 163524425) is 3-[6-[(4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1ccc(CNc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of 3-[6-[(4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DNNLAYKDVNFKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-28-16-5-2-13(3-6-16)11-22-15-4-7-17-14(10-15)12-24(21(17)27)18-8-9-19(25)23-20(18)26/h2-7,10,18,22H,8-9,11-12H2,1H3,(H,23,25,26).
What are the key properties of 3-[6-[(4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 379.42 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 163524425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).