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

C22H29NO2 — CID 94011676

IUPAC(2S)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide
SMILESCC[C@H](Oc1ccc(C)c(C)c1)C(=O)N[C@@H](C)c1ccc(C)cc1C
InChIInChI=1S/C22H29NO2/c1-7-21(25-19-10-9-15(3)16(4)13-19)22(24)23-18(6)20-11-8-14(2)12-17(20)5/h8-13,18,21H,7H2,1-6H3,(H,23,24)/t18-,21-/m0/s1
InChIKeySMWOPRXXKCGPRJ-RXVVDRJESA-N
MW339.48 g/mol
LogP4.96
Rot. Bonds6

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

(2S)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide (PubChem CID 94011676) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide
PubChem CID94011676
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name(2S)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide
SMILESCC[C@H](Oc1ccc(C)c(C)c1)C(=O)N[C@@H](C)c1ccc(C)cc1C
InChIInChI=1S/C22H29NO2/c1-7-21(25-19-10-9-15(3)16(4)13-19)22(24)23-18(6)20-11-8-14(2)12-17(20)5/h8-13,18,21H,7H2,1-6H3,(H,23,24)/t18-,21-/m0/s1
InChIKeySMWOPRXXKCGPRJ-RXVVDRJESA-N
XLogP4.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(4-fluorophenoxy)butanamide
CID 92671756
(2R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-phenoxybutanamide
CID 99132936
(2R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-naphthalen-2-yloxybutanamide
CID 38019155
(2S)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(2-methylphenoxy)butanamide
CID 92682866
(2R)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-phenoxybutanamide
CID 26171764
(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methylphenoxy)butanamide
CID 38016327
(2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxyphenoxy)butanamide
CID 28631604
(2S)-2-(2-chlorophenoxy)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide
CID 94020068
(2R)-2-(3,4-dimethylphenoxy)-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100569042
(2R)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 28574092
2-(3,4-dimethylphenoxy)-N-[1-(2,4-dimethylphenyl)propyl]propanamide
CID 132652018
2-(4-ethylphenoxy)-N-[1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 133220360

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide?
The IUPAC name of (2S)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide (CID 94011676) is (2S)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide?
The canonical SMILES for (2S)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide is CC[C@H](Oc1ccc(C)c(C)c1)C(=O)N[C@@H](C)c1ccc(C)cc1C.
What is the InChIKey of (2S)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide?
The InChIKey is SMWOPRXXKCGPRJ-RXVVDRJESA-N. The full InChI is InChI=1S/C22H29NO2/c1-7-21(25-19-10-9-15(3)16(4)13-19)22(24)23-18(6)20-11-8-14(2)12-17(20)5/h8-13,18,21H,7H2,1-6H3,(H,23,24)/t18-,21-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide?
(2S)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide has a molecular weight of 339.48 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide is sourced from PubChem (CID 94011676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).