4-(2,5-dimethylphenyl)-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide

C17H23NO3 — CID 94102322

IUPAC4-(2,5-dimethylphenyl)-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide
SMILESCc1ccc(C)c(C(=O)CCC(=O)NC[C@@H]2CCCO2)c1
InChIInChI=1S/C17H23NO3/c1-12-5-6-13(2)15(10-12)16(19)7-8-17(20)18-11-14-4-3-9-21-14/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H,18,20)/t14-/m0/s1
InChIKeyMCNWEPIEWCFVDC-AWEZNQCLSA-N
MW289.38 g/mol
LogP2.56
Rot. Bonds6

About 4-(2,5-dimethylphenyl)-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide

4-(2,5-dimethylphenyl)-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide (PubChem CID 94102322) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide
PubChem CID94102322
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name4-(2,5-dimethylphenyl)-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide
SMILESCc1ccc(C)c(C(=O)CCC(=O)NC[C@@H]2CCCO2)c1
InChIInChI=1S/C17H23NO3/c1-12-5-6-13(2)15(10-12)16(19)7-8-17(20)18-11-14-4-3-9-21-14/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H,18,20)/t14-/m0/s1
InChIKeyMCNWEPIEWCFVDC-AWEZNQCLSA-N
XLogP2.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 56922703
3-(3-methylphenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 110755294
4-(2,5-dimethylphenyl)-4-oxo-N-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]butanamide
CID 38477132
4-(2,5-dimethylphenyl)-4-oxo-N-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]butanamide
CID 38477135
3-(2,4-dimethyl-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113142021
5-methyl-N-(oxolan-2-ylmethyl)-2-(propylamino)benzamide
CID 62509999
3-[acetyl-[(4-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide
CID 113118732
2-[(2,5-dimethylphenyl)sulfonyl-methylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 133255030
N'-(4-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943682
4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4-thiophen-2-ylbutanamide
CID 2530381
3-(methylamino)-N-(oxolan-2-ylmethyl)propanamide
CID 54773627
3-[(4-methylphenyl)methylsulfonyl]-N-(oxolan-2-ylmethyl)propanamide
CID 3237021

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide?
The IUPAC name of 4-(2,5-dimethylphenyl)-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide (CID 94102322) is 4-(2,5-dimethylphenyl)-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide?
The canonical SMILES for 4-(2,5-dimethylphenyl)-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide is Cc1ccc(C)c(C(=O)CCC(=O)NC[C@@H]2CCCO2)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide?
The InChIKey is MCNWEPIEWCFVDC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-5-6-13(2)15(10-12)16(19)7-8-17(20)18-11-14-4-3-9-21-14/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H,18,20)/t14-/m0/s1.
What are the key properties of 4-(2,5-dimethylphenyl)-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide?
4-(2,5-dimethylphenyl)-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide has a molecular weight of 289.38 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide is sourced from PubChem (CID 94102322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).