(2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide

C28H37N3O2 — CID 92688671

IUPAC(2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
SMILESCc1ccc(C)c(CN2CCC(CNC(=O)[C@@H](C(C)C)N3Cc4ccccc4C3=O)CC2)c1
InChIInChI=1S/C28H37N3O2/c1-19(2)26(31-18-23-7-5-6-8-25(23)28(31)33)27(32)29-16-22-11-13-30(14-12-22)17-24-15-20(3)9-10-21(24)4/h5-10,15,19,22,26H,11-14,16-18H2,1-4H3,(H,29,32)/t26-/m1/s1
InChIKeyDINIOUVEYGSIFD-AREMUKBSSA-N
MW447.62 g/mol
LogP4.31
Rot. Bonds7

About (2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide

(2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide (PubChem CID 92688671) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is (2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide.

Molecular Properties

Compound Name(2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
PubChem CID92688671
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name(2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
SMILESCc1ccc(C)c(CN2CCC(CNC(=O)[C@@H](C(C)C)N3Cc4ccccc4C3=O)CC2)c1
InChIInChI=1S/C28H37N3O2/c1-19(2)26(31-18-23-7-5-6-8-25(23)28(31)33)27(32)29-16-22-11-13-30(14-12-22)17-24-15-20(3)9-10-21(24)4/h5-10,15,19,22,26H,11-14,16-18H2,1-4H3,(H,29,32)/t26-/m1/s1
InChIKeyDINIOUVEYGSIFD-AREMUKBSSA-N
XLogP4.31
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
CID 92688478
(2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688628
(2S)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688670
1-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea
CID 23609271
1-(2,4-dimethylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 23609275
3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 20905682
(2S)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 129490780
1-[(4-methylphenyl)methyl]-3-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 23609242
(2R)-3-methyl-N-(3-methyl-1,2-thiazol-5-yl)-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 138019891
N-[[1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-hydroxybenzamide
CID 56707945
N-[[1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-4-yl]methyl]-2-phenoxypropanamide
CID 121057623
1-(3,4-dimethylphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea
CID 22430495

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The IUPAC name of (2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide (CID 92688671) is (2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide.
What is the SMILES notation for (2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The canonical SMILES for (2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide is Cc1ccc(C)c(CN2CCC(CNC(=O)[C@@H](C(C)C)N3Cc4ccccc4C3=O)CC2)c1.
What is the InChIKey of (2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The InChIKey is DINIOUVEYGSIFD-AREMUKBSSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-19(2)26(31-18-23-7-5-6-8-25(23)28(31)33)27(32)29-16-22-11-13-30(14-12-22)17-24-15-20(3)9-10-21(24)4/h5-10,15,19,22,26H,11-14,16-18H2,1-4H3,(H,29,32)/t26-/m1/s1.
What are the key properties of (2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
(2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide has a molecular weight of 447.62 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide is sourced from PubChem (CID 92688671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).