(3R)-3-(benzylamino)-2-(3-methylbutyl)-3H-isoindol-1-one

C20H24N2O — CID 28659876

IUPAC(3R)-3-(benzylamino)-2-(3-methylbutyl)-3H-isoindol-1-one
SMILESCC(C)CCN1C(=O)c2ccccc2[C@@H]1NCc1ccccc1
InChIInChI=1S/C20H24N2O/c1-15(2)12-13-22-19(21-14-16-8-4-3-5-9-16)17-10-6-7-11-18(17)20(22)23/h3-11,15,19,21H,12-14H2,1-2H3/t19-/m1/s1
InChIKeyQQRWELYHLOUREG-LJQANCHMSA-N
MW308.43 g/mol
LogP3.98
Rot. Bonds6

About (3R)-3-(benzylamino)-2-(3-methylbutyl)-3H-isoindol-1-one

(3R)-3-(benzylamino)-2-(3-methylbutyl)-3H-isoindol-1-one (PubChem CID 28659876) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is (3R)-3-(benzylamino)-2-(3-methylbutyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(benzylamino)-2-(3-methylbutyl)-3H-isoindol-1-one
PubChem CID28659876
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name(3R)-3-(benzylamino)-2-(3-methylbutyl)-3H-isoindol-1-one
SMILESCC(C)CCN1C(=O)c2ccccc2[C@@H]1NCc1ccccc1
InChIInChI=1S/C20H24N2O/c1-15(2)12-13-22-19(21-14-16-8-4-3-5-9-16)17-10-6-7-11-18(17)20(22)23/h3-11,15,19,21H,12-14H2,1-2H3/t19-/m1/s1
InChIKeyQQRWELYHLOUREG-LJQANCHMSA-N
XLogP3.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(benzylamino)-3,4-dimethyl-1-(3-methylbutyl)-2H-pyrrol-5-one
CID 31113950
N-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide
CID 68775114
(3S)-2-butyl-3-(3-methylbutylamino)-3H-isoindol-1-one
CID 41190560
(3R)-3-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one
CID 28648875
N-benzhydryl-4-[[2-(3-methylbutyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42663547
3-(1-benzyltetrazol-5-yl)-2-(3-methylbutyl)-3H-isoindol-1-one
CID 53301684
N-benzyl-4-[[2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 3995947
(3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
CID 40897479
2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one
CID 20866641
2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one
CID 20866645
(3R)-3-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
CID 28685808
(3S)-2-benzyl-3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3H-isoindol-1-one
CID 11893244

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(benzylamino)-2-(3-methylbutyl)-3H-isoindol-1-one?
The IUPAC name of (3R)-3-(benzylamino)-2-(3-methylbutyl)-3H-isoindol-1-one (CID 28659876) is (3R)-3-(benzylamino)-2-(3-methylbutyl)-3H-isoindol-1-one.
What is the SMILES notation for (3R)-3-(benzylamino)-2-(3-methylbutyl)-3H-isoindol-1-one?
The canonical SMILES for (3R)-3-(benzylamino)-2-(3-methylbutyl)-3H-isoindol-1-one is CC(C)CCN1C(=O)c2ccccc2[C@@H]1NCc1ccccc1.
What is the InChIKey of (3R)-3-(benzylamino)-2-(3-methylbutyl)-3H-isoindol-1-one?
The InChIKey is QQRWELYHLOUREG-LJQANCHMSA-N. The full InChI is InChI=1S/C20H24N2O/c1-15(2)12-13-22-19(21-14-16-8-4-3-5-9-16)17-10-6-7-11-18(17)20(22)23/h3-11,15,19,21H,12-14H2,1-2H3/t19-/m1/s1.
What are the key properties of (3R)-3-(benzylamino)-2-(3-methylbutyl)-3H-isoindol-1-one?
(3R)-3-(benzylamino)-2-(3-methylbutyl)-3H-isoindol-1-one has a molecular weight of 308.43 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(benzylamino)-2-(3-methylbutyl)-3H-isoindol-1-one is sourced from PubChem (CID 28659876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).