(3S)-2-butyl-3-(3-methylbutylamino)-3H-isoindol-1-one

C17H26N2O — CID 41190560

IUPAC(3S)-2-butyl-3-(3-methylbutylamino)-3H-isoindol-1-one
SMILESCCCCN1C(=O)c2ccccc2[C@H]1NCCC(C)C
InChIInChI=1S/C17H26N2O/c1-4-5-12-19-16(18-11-10-13(2)3)14-8-6-7-9-15(14)17(19)20/h6-9,13,16,18H,4-5,10-12H2,1-3H3/t16-/m0/s1
InChIKeySAHDIDPLTPXPDL-INIZCTEOSA-N
MW274.41 g/mol
LogP3.58
Rot. Bonds7

About (3S)-2-butyl-3-(3-methylbutylamino)-3H-isoindol-1-one

(3S)-2-butyl-3-(3-methylbutylamino)-3H-isoindol-1-one (PubChem CID 41190560) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is (3S)-2-butyl-3-(3-methylbutylamino)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-butyl-3-(3-methylbutylamino)-3H-isoindol-1-one
PubChem CID41190560
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name(3S)-2-butyl-3-(3-methylbutylamino)-3H-isoindol-1-one
SMILESCCCCN1C(=O)c2ccccc2[C@H]1NCCC(C)C
InChIInChI=1S/C17H26N2O/c1-4-5-12-19-16(18-11-10-13(2)3)14-8-6-7-9-15(14)17(19)20/h6-9,13,16,18H,4-5,10-12H2,1-3H3/t16-/m0/s1
InChIKeySAHDIDPLTPXPDL-INIZCTEOSA-N
XLogP3.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(benzylamino)-2-(3-methylbutyl)-3H-isoindol-1-one
CID 28659876
4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
CID 42663467
2-butyl-3-(2-nitroanilino)-3H-isoindol-1-one
CID 3884698
3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
CID 4650844
(3R)-3-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one
CID 28648875
4-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-propan-2-ylbenzamide
CID 42765807
N-benzhydryl-4-[[2-(3-methylbutyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42663547
N-butan-2-yl-4-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]benzamide
CID 42765808
(3R)-2-butyl-3-(4-fluorophenyl)sulfanyl-3H-isoindol-1-one
CID 7315996
4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propylbenzamide
CID 42663448
N-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide
CID 7230924
(3S,4R)-2-butyl-3-(3-chlorophenyl)-N-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93020371

Frequently Asked Questions

What is the IUPAC name of (3S)-2-butyl-3-(3-methylbutylamino)-3H-isoindol-1-one?
The IUPAC name of (3S)-2-butyl-3-(3-methylbutylamino)-3H-isoindol-1-one (CID 41190560) is (3S)-2-butyl-3-(3-methylbutylamino)-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-butyl-3-(3-methylbutylamino)-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-butyl-3-(3-methylbutylamino)-3H-isoindol-1-one is CCCCN1C(=O)c2ccccc2[C@H]1NCCC(C)C.
What is the InChIKey of (3S)-2-butyl-3-(3-methylbutylamino)-3H-isoindol-1-one?
The InChIKey is SAHDIDPLTPXPDL-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26N2O/c1-4-5-12-19-16(18-11-10-13(2)3)14-8-6-7-9-15(14)17(19)20/h6-9,13,16,18H,4-5,10-12H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-2-butyl-3-(3-methylbutylamino)-3H-isoindol-1-one?
(3S)-2-butyl-3-(3-methylbutylamino)-3H-isoindol-1-one has a molecular weight of 274.41 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-butyl-3-(3-methylbutylamino)-3H-isoindol-1-one is sourced from PubChem (CID 41190560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).