4-(2,5-dimethylphenyl)-4-oxo-N-[1-[(3S)-2-oxooxolan-3-yl]piperidin-4-yl]butanamide

C21H28N2O4 — CID 97069729

IUPAC4-(2,5-dimethylphenyl)-4-oxo-N-[1-[(3S)-2-oxooxolan-3-yl]piperidin-4-yl]butanamide
SMILESCc1ccc(C)c(C(=O)CCC(=O)NC2CCN([C@H]3CCOC3=O)CC2)c1
InChIInChI=1S/C21H28N2O4/c1-14-3-4-15(2)17(13-14)19(24)5-6-20(25)22-16-7-10-23(11-8-16)18-9-12-27-21(18)26/h3-4,13,16,18H,5-12H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyXQCQBSWQKMVEJI-SFHVURJKSA-N
MW372.47 g/mol
LogP2.16
Rot. Bonds6

About 4-(2,5-dimethylphenyl)-4-oxo-N-[1-[(3S)-2-oxooxolan-3-yl]piperidin-4-yl]butanamide

4-(2,5-dimethylphenyl)-4-oxo-N-[1-[(3S)-2-oxooxolan-3-yl]piperidin-4-yl]butanamide (PubChem CID 97069729) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-4-oxo-N-[1-[(3S)-2-oxooxolan-3-yl]piperidin-4-yl]butanamide.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-4-oxo-N-[1-[(3S)-2-oxooxolan-3-yl]piperidin-4-yl]butanamide
PubChem CID97069729
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name4-(2,5-dimethylphenyl)-4-oxo-N-[1-[(3S)-2-oxooxolan-3-yl]piperidin-4-yl]butanamide
SMILESCc1ccc(C)c(C(=O)CCC(=O)NC2CCN([C@H]3CCOC3=O)CC2)c1
InChIInChI=1S/C21H28N2O4/c1-14-3-4-15(2)17(13-14)19(24)5-6-20(25)22-16-7-10-23(11-8-16)18-9-12-27-21(18)26/h3-4,13,16,18H,5-12H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyXQCQBSWQKMVEJI-SFHVURJKSA-N
XLogP2.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2,5-dimethylphenyl)-4-oxo-N-[1-[(3S)-2-oxooxolan-3-yl]piperidin-4-yl]butanamide with MolForge

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Related Compounds

N-(1-benzylpyrrolidin-3-yl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 55378288
4-(2,5-dimethylphenyl)-N-(1-methylsulfonylpiperidin-3-yl)-4-oxobutanamide
CID 47909955
N-cyclopropyl-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 18105952
[2-(cyclopentylamino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212906
4-(2,5-dimethylphenyl)-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 94102322
N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylbenzamide
CID 91761634
4-(2,5-dimethylphenyl)-N-(3-methylpiperidin-4-yl)-4-oxobutanamide
CID 120553639
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 51160449
4-(2,5-dimethylphenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-4-oxobutanamide
CID 51163396
(1S)-2,2-dichloro-1-methyl-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 97090452
1-(2,5-dimethylphenyl)-4-[3-(methylamino)piperidin-1-yl]butane-1,4-dione
CID 119490854
N-[(2,4-dimethylphenyl)methyl]-4-[3-(2-oxooxolan-3-yl)propanoylamino]cyclohexane-1-carboxamide;formic acid
CID 171340051

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-4-oxo-N-[1-[(3S)-2-oxooxolan-3-yl]piperidin-4-yl]butanamide?
The IUPAC name of 4-(2,5-dimethylphenyl)-4-oxo-N-[1-[(3S)-2-oxooxolan-3-yl]piperidin-4-yl]butanamide (CID 97069729) is 4-(2,5-dimethylphenyl)-4-oxo-N-[1-[(3S)-2-oxooxolan-3-yl]piperidin-4-yl]butanamide.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-4-oxo-N-[1-[(3S)-2-oxooxolan-3-yl]piperidin-4-yl]butanamide?
The canonical SMILES for 4-(2,5-dimethylphenyl)-4-oxo-N-[1-[(3S)-2-oxooxolan-3-yl]piperidin-4-yl]butanamide is Cc1ccc(C)c(C(=O)CCC(=O)NC2CCN([C@H]3CCOC3=O)CC2)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-4-oxo-N-[1-[(3S)-2-oxooxolan-3-yl]piperidin-4-yl]butanamide?
The InChIKey is XQCQBSWQKMVEJI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-14-3-4-15(2)17(13-14)19(24)5-6-20(25)22-16-7-10-23(11-8-16)18-9-12-27-21(18)26/h3-4,13,16,18H,5-12H2,1-2H3,(H,22,25)/t18-/m0/s1.
What are the key properties of 4-(2,5-dimethylphenyl)-4-oxo-N-[1-[(3S)-2-oxooxolan-3-yl]piperidin-4-yl]butanamide?
4-(2,5-dimethylphenyl)-4-oxo-N-[1-[(3S)-2-oxooxolan-3-yl]piperidin-4-yl]butanamide has a molecular weight of 372.47 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-4-oxo-N-[1-[(3S)-2-oxooxolan-3-yl]piperidin-4-yl]butanamide is sourced from PubChem (CID 97069729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).