3-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-(2-methylpropyl)-3H-isoindol-1-one

C25H31N3O3 — CID 3979089

IUPAC3-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-(2-methylpropyl)-3H-isoindol-1-one
SMILESCC(C)CN1C(=O)c2ccccc2C1Nc1ccc(C(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C25H31N3O3/c1-16(2)13-28-23(21-7-5-6-8-22(21)25(28)30)26-20-11-9-19(10-12-20)24(29)27-14-17(3)31-18(4)15-27/h5-12,16-18,23,26H,13-15H2,1-4H3
InChIKeyBSEDQPKDDSDVRR-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.16
Rot. Bonds5

About 3-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-(2-methylpropyl)-3H-isoindol-1-one

3-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-(2-methylpropyl)-3H-isoindol-1-one (PubChem CID 3979089) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-(2-methylpropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-(2-methylpropyl)-3H-isoindol-1-one
PubChem CID3979089
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name3-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-(2-methylpropyl)-3H-isoindol-1-one
SMILESCC(C)CN1C(=O)c2ccccc2C1Nc1ccc(C(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C25H31N3O3/c1-16(2)13-28-23(21-7-5-6-8-22(21)25(28)30)26-20-11-9-19(10-12-20)24(29)27-14-17(3)31-18(4)15-27/h5-12,16-18,23,26H,13-15H2,1-4H3
InChIKeyBSEDQPKDDSDVRR-UHFFFAOYSA-N
XLogP4.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-(2-methylpropyl)-3H-isoindol-1-one?
The IUPAC name of 3-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-(2-methylpropyl)-3H-isoindol-1-one (CID 3979089) is 3-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-(2-methylpropyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-(2-methylpropyl)-3H-isoindol-1-one?
The canonical SMILES for 3-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-(2-methylpropyl)-3H-isoindol-1-one is CC(C)CN1C(=O)c2ccccc2C1Nc1ccc(C(=O)N2CC(C)OC(C)C2)cc1.
What is the InChIKey of 3-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-(2-methylpropyl)-3H-isoindol-1-one?
The InChIKey is BSEDQPKDDSDVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-16(2)13-28-23(21-7-5-6-8-22(21)25(28)30)26-20-11-9-19(10-12-20)24(29)27-14-17(3)31-18(4)15-27/h5-12,16-18,23,26H,13-15H2,1-4H3.
What are the key properties of 3-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-(2-methylpropyl)-3H-isoindol-1-one?
3-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-(2-methylpropyl)-3H-isoindol-1-one has a molecular weight of 421.54 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-(2-methylpropyl)-3H-isoindol-1-one is sourced from PubChem (CID 3979089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).