N-[2-(2-cyclobutylidene-6-oxooctan-3-yl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide

C28H32N2O3 — CID 170731896

IUPACN-[2-(2-cyclobutylidene-6-oxooctan-3-yl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide
SMILESCCC(=O)CCC(C(C)=C1CCC1)N1Cc2cc(NC(=O)c3ccccc3C)ccc2C1=O
InChIInChI=1S/C28H32N2O3/c1-4-23(31)13-15-26(19(3)20-9-7-10-20)30-17-21-16-22(12-14-25(21)28(30)33)29-27(32)24-11-6-5-8-18(24)2/h5-6,8,11-12,14,16,26H,4,7,9-10,13,15,17H2,1-3H3,(H,29,32)
InChIKeyPGPIJBMUZIYTPH-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.83
Rot. Bonds8

About N-[2-(2-cyclobutylidene-6-oxooctan-3-yl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide

N-[2-(2-cyclobutylidene-6-oxooctan-3-yl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide (PubChem CID 170731896) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[2-(2-cyclobutylidene-6-oxooctan-3-yl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-(2-cyclobutylidene-6-oxooctan-3-yl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide
PubChem CID170731896
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC NameN-[2-(2-cyclobutylidene-6-oxooctan-3-yl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide
SMILESCCC(=O)CCC(C(C)=C1CCC1)N1Cc2cc(NC(=O)c3ccccc3C)ccc2C1=O
InChIInChI=1S/C28H32N2O3/c1-4-23(31)13-15-26(19(3)20-9-7-10-20)30-17-21-16-22(12-14-25(21)28(30)33)29-27(32)24-11-6-5-8-18(24)2/h5-6,8,11-12,14,16,26H,4,7,9-10,13,15,17H2,1-3H3,(H,29,32)
InChIKeyPGPIJBMUZIYTPH-UHFFFAOYSA-N
XLogP5.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,7-dioxocyclononyl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide
CID 170731830
(2R)-2-[6-(methylamino)-3-oxo-1H-isoindol-2-yl]pentanedioic acid
CID 135722638
2-methyl-N-[3-methyl-4-[2-methyl-4-[(2-methylbenzoyl)amino]phenyl]phenyl]benzamide
CID 23908248
2-methyl-N-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)benzamide
CID 40805138
N-(4-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 50757779
N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 9369295
N-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]-2-methylbenzamide
CID 3536498
(2S)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 71754998
(2R)-N-(3,4-dimethoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92741995
(2R)-N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92721997
2-methyl-N-[3-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 17197346
2-methyl-N-[3-(pentan-2-ylamino)phenyl]benzamide
CID 154320890

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyclobutylidene-6-oxooctan-3-yl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide?
The IUPAC name of N-[2-(2-cyclobutylidene-6-oxooctan-3-yl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide (CID 170731896) is N-[2-(2-cyclobutylidene-6-oxooctan-3-yl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide.
What is the SMILES notation for N-[2-(2-cyclobutylidene-6-oxooctan-3-yl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide?
The canonical SMILES for N-[2-(2-cyclobutylidene-6-oxooctan-3-yl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide is CCC(=O)CCC(C(C)=C1CCC1)N1Cc2cc(NC(=O)c3ccccc3C)ccc2C1=O.
What is the InChIKey of N-[2-(2-cyclobutylidene-6-oxooctan-3-yl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide?
The InChIKey is PGPIJBMUZIYTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-4-23(31)13-15-26(19(3)20-9-7-10-20)30-17-21-16-22(12-14-25(21)28(30)33)29-27(32)24-11-6-5-8-18(24)2/h5-6,8,11-12,14,16,26H,4,7,9-10,13,15,17H2,1-3H3,(H,29,32).
What are the key properties of N-[2-(2-cyclobutylidene-6-oxooctan-3-yl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide?
N-[2-(2-cyclobutylidene-6-oxooctan-3-yl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide has a molecular weight of 444.58 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyclobutylidene-6-oxooctan-3-yl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide is sourced from PubChem (CID 170731896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).