(2S)-2-(3,5-dimethylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide

C21H27NO2 — CID 99133215

IUPAC(2S)-2-(3,5-dimethylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
SMILESCC[C@H](Oc1cc(C)cc(C)c1)C(=O)N[C@@H](C)c1ccc(C)cc1
InChIInChI=1S/C21H27NO2/c1-6-20(24-19-12-15(3)11-16(4)13-19)21(23)22-17(5)18-9-7-14(2)8-10-18/h7-13,17,20H,6H2,1-5H3,(H,22,23)/t17-,20-/m0/s1
InChIKeyWDUUUDQORWUHTD-PXNSSMCTSA-N
MW325.45 g/mol
LogP4.65
Rot. Bonds6

About (2S)-2-(3,5-dimethylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide

(2S)-2-(3,5-dimethylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide (PubChem CID 99133215) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
PubChem CID99133215
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(2S)-2-(3,5-dimethylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
SMILESCC[C@H](Oc1cc(C)cc(C)c1)C(=O)N[C@@H](C)c1ccc(C)cc1
InChIInChI=1S/C21H27NO2/c1-6-20(24-19-12-15(3)11-16(4)13-19)21(23)22-17(5)18-9-7-14(2)8-10-18/h7-13,17,20H,6H2,1-5H3,(H,22,23)/t17-,20-/m0/s1
InChIKeyWDUUUDQORWUHTD-PXNSSMCTSA-N
XLogP4.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methoxyphenoxy)-N-[1-(4-methylphenyl)ethyl]butanamide
CID 43875959
2-(3-chlorophenoxy)-N-[1-(4-methylphenyl)ethyl]butanamide
CID 43917030
(2S)-2-(2,4-dimethylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
CID 99133147
(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(3-methylphenoxy)butanamide
CID 94012275
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(3-methylphenoxy)butanamide
CID 94012273
2-(3,5-dimethylphenoxy)-N-(4-methylphenyl)butanamide
CID 17034416
(2S)-2-(3,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
CID 125044759
(2S)-2-(2-methoxyphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
CID 99132352
(2R)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 28574092
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 125063649
2-(3,4-dimethylphenoxy)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53284470
(2R)-2-(2-fluorophenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
CID 99132269

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide?
The IUPAC name of (2S)-2-(3,5-dimethylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide (CID 99133215) is (2S)-2-(3,5-dimethylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide.
What is the SMILES notation for (2S)-2-(3,5-dimethylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide?
The canonical SMILES for (2S)-2-(3,5-dimethylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide is CC[C@H](Oc1cc(C)cc(C)c1)C(=O)N[C@@H](C)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-(3,5-dimethylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide?
The InChIKey is WDUUUDQORWUHTD-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H27NO2/c1-6-20(24-19-12-15(3)11-16(4)13-19)21(23)22-17(5)18-9-7-14(2)8-10-18/h7-13,17,20H,6H2,1-5H3,(H,22,23)/t17-,20-/m0/s1.
What are the key properties of (2S)-2-(3,5-dimethylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide?
(2S)-2-(3,5-dimethylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide has a molecular weight of 325.45 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide is sourced from PubChem (CID 99133215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).