(2S)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylphenoxy)butanamide

C21H27NO4 — CID 100766872

IUPAC(2S)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylphenoxy)butanamide
SMILESCC[C@H](Oc1cccc(C)c1)C(=O)N[C@H](C)c1cc(OC)ccc1OC
InChIInChI=1S/C21H27NO4/c1-6-19(26-17-9-7-8-14(2)12-17)21(23)22-15(3)18-13-16(24-4)10-11-20(18)25-5/h7-13,15,19H,6H2,1-5H3,(H,22,23)/t15-,19+/m1/s1
InChIKeyUPPVCHIKFPQFBK-BEFAXECRSA-N
MW357.45 g/mol
LogP4.05
Rot. Bonds8

About (2S)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylphenoxy)butanamide

(2S)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylphenoxy)butanamide (PubChem CID 100766872) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylphenoxy)butanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylphenoxy)butanamide
PubChem CID100766872
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name(2S)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylphenoxy)butanamide
SMILESCC[C@H](Oc1cccc(C)c1)C(=O)N[C@H](C)c1cc(OC)ccc1OC
InChIInChI=1S/C21H27NO4/c1-6-19(26-17-9-7-8-14(2)12-17)21(23)22-15(3)18-13-16(24-4)10-11-20(18)25-5/h7-13,15,19H,6H2,1-5H3,(H,22,23)/t15-,19+/m1/s1
InChIKeyUPPVCHIKFPQFBK-BEFAXECRSA-N
XLogP4.05
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)butanamide
CID 133264453
(2R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxyphenoxy)butanamide
CID 28631604
(2S)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-ethoxybutanamide
CID 94666737
(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methylphenoxy)butanamide
CID 38016327
(2R)-N-(2,4-dimethoxyphenyl)-2-(3-methylphenoxy)butanamide
CID 93487599
2-(3-chlorophenoxy)-N-[1-(2-methoxyphenyl)ethyl]butanamide
CID 133262253
2-(3-methoxyphenoxy)-N-[1-(4-methylphenyl)ethyl]butanamide
CID 43875959
(2R)-2-(3-methoxyphenoxy)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 99131338
(2R)-N-[(1R)-1-(4-methoxyphenyl)propyl]-2-(3-methylphenoxy)butanamide
CID 92682628
(2R)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-(3-methoxyphenoxy)butanamide
CID 94018818
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylphenoxy)butanamide?
The IUPAC name of (2S)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylphenoxy)butanamide (CID 100766872) is (2S)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylphenoxy)butanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylphenoxy)butanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylphenoxy)butanamide is CC[C@H](Oc1cccc(C)c1)C(=O)N[C@H](C)c1cc(OC)ccc1OC.
What is the InChIKey of (2S)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylphenoxy)butanamide?
The InChIKey is UPPVCHIKFPQFBK-BEFAXECRSA-N. The full InChI is InChI=1S/C21H27NO4/c1-6-19(26-17-9-7-8-14(2)12-17)21(23)22-15(3)18-13-16(24-4)10-11-20(18)25-5/h7-13,15,19H,6H2,1-5H3,(H,22,23)/t15-,19+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylphenoxy)butanamide?
(2S)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylphenoxy)butanamide has a molecular weight of 357.45 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylphenoxy)butanamide is sourced from PubChem (CID 100766872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).