(3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one

C24H24N2O — CID 40897479

IUPAC(3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
SMILESC[C@@H](CCc1ccccc1)N1C(=O)c2ccccc2[C@H]1Nc1ccccc1
InChIInChI=1S/C24H24N2O/c1-18(16-17-19-10-4-2-5-11-19)26-23(25-20-12-6-3-7-13-20)21-14-8-9-15-22(21)24(26)27/h2-15,18,23,25H,16-17H2,1H3/t18-,23-/m0/s1
InChIKeyLECWUIJOFZKPSG-MBSDFSHPSA-N
MW356.47 g/mol
LogP5.27
Rot. Bonds6

About (3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one

(3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one (PubChem CID 40897479) has the molecular formula C24H24N2O and a molecular weight of 356.47 g/mol. Its IUPAC name is (3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
PubChem CID40897479
Molecular FormulaC24H24N2O
Molecular Weight356.47 g/mol
Exact Mass356.19
IUPAC Name(3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
SMILESC[C@@H](CCc1ccccc1)N1C(=O)c2ccccc2[C@H]1Nc1ccccc1
InChIInChI=1S/C24H24N2O/c1-18(16-17-19-10-4-2-5-11-19)26-23(25-20-12-6-3-7-13-20)21-14-8-9-15-22(21)24(26)27/h2-15,18,23,25H,16-17H2,1H3/t18-,23-/m0/s1
InChIKeyLECWUIJOFZKPSG-MBSDFSHPSA-N
XLogP5.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one with MolForge

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Related Compounds

N-benzyl-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]-N-(2-phenylethyl)benzamide
CID 42663718
N-(2-fluorophenyl)-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]benzamide
CID 5123724
(2R)-2-anilino-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 40897302
(2S)-2-anilino-3,4-dimethyl-1-[(2S)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 40897299
(3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
CID 28685732
2-(4-phenylbutan-2-yl)-3-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)anilino]-3H-isoindol-1-one
CID 4014420
[(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate
CID 31114025
(2S)-3,4-dimethyl-2-(3-methylbutylamino)-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 28587523
2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one
CID 20866641
(3R)-3-(benzylamino)-2-(3-methylbutyl)-3H-isoindol-1-one
CID 28659876
(3R)-3-[(1R)-1-hydroxy-3-phenylpropyl]-2-(1-naphthalen-1-ylethyl)-3H-isoindol-1-one
CID 101021483
(2S)-2-(butylamino)-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 28587550

Frequently Asked Questions

What is the IUPAC name of (3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one?
The IUPAC name of (3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one (CID 40897479) is (3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for (3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for (3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one is C[C@@H](CCc1ccccc1)N1C(=O)c2ccccc2[C@H]1Nc1ccccc1.
What is the InChIKey of (3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one?
The InChIKey is LECWUIJOFZKPSG-MBSDFSHPSA-N. The full InChI is InChI=1S/C24H24N2O/c1-18(16-17-19-10-4-2-5-11-19)26-23(25-20-12-6-3-7-13-20)21-14-8-9-15-22(21)24(26)27/h2-15,18,23,25H,16-17H2,1H3/t18-,23-/m0/s1.
What are the key properties of (3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one?
(3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one has a molecular weight of 356.47 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 40897479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).