(2S)-2-(2,5-dimethylphenoxy)-N-(3-prop-2-enoxyphenyl)butanamide

C21H25NO3 — CID 99949902

IUPAC(2S)-2-(2,5-dimethylphenoxy)-N-(3-prop-2-enoxyphenyl)butanamide
SMILESC=CCOc1cccc(NC(=O)[C@H](CC)Oc2cc(C)ccc2C)c1
InChIInChI=1S/C21H25NO3/c1-5-12-24-18-9-7-8-17(14-18)22-21(23)19(6-2)25-20-13-15(3)10-11-16(20)4/h5,7-11,13-14,19H,1,6,12H2,2-4H3,(H,22,23)/t19-/m0/s1
InChIKeyCPEANEVIBWLBQB-IBGZPJMESA-N
MW339.44 g/mol
LogP4.66
Rot. Bonds8

About (2S)-2-(2,5-dimethylphenoxy)-N-(3-prop-2-enoxyphenyl)butanamide

(2S)-2-(2,5-dimethylphenoxy)-N-(3-prop-2-enoxyphenyl)butanamide (PubChem CID 99949902) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2S)-2-(2,5-dimethylphenoxy)-N-(3-prop-2-enoxyphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-(2,5-dimethylphenoxy)-N-(3-prop-2-enoxyphenyl)butanamide
PubChem CID99949902
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(2S)-2-(2,5-dimethylphenoxy)-N-(3-prop-2-enoxyphenyl)butanamide
SMILESC=CCOc1cccc(NC(=O)[C@H](CC)Oc2cc(C)ccc2C)c1
InChIInChI=1S/C21H25NO3/c1-5-12-24-18-9-7-8-17(14-18)22-21(23)19(6-2)25-20-13-15(3)10-11-16(20)4/h5,7-11,13-14,19H,1,6,12H2,2-4H3,(H,22,23)/t19-/m0/s1
InChIKeyCPEANEVIBWLBQB-IBGZPJMESA-N
XLogP4.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2,5-dimethylphenoxy)-N-(3-prop-2-enoxyphenyl)propanamide
CID 40865849
(2R)-2-(2,5-dimethylphenoxy)-N-(3-methylphenyl)butanamide
CID 93488050
(2S)-2-(4-fluorophenoxy)-N-(3-prop-2-enoxyphenyl)butanamide
CID 28634034
(2R)-N-(3-chlorophenyl)-2-(2,5-dimethylphenoxy)butanamide
CID 92681805
(2R)-2-(2,5-dimethylphenoxy)-N-(3,5-dimethylphenyl)butanamide
CID 92646353
2-(4-methylphenoxy)-N-(3-prop-2-enoxyphenyl)propanamide
CID 17086700
(2S)-N-(3-ethoxyphenyl)-2-(4-methylphenoxy)butanamide
CID 41228638
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(3-prop-2-enoxyphenyl)pentanamide
CID 54783872
(2R)-2-(2,4-dimethylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 99133094
(2S)-2-(2,3-dimethylphenoxy)-N-(3-propan-2-yloxyphenyl)butanamide
CID 28575504
(2S)-N-(3-ethoxyphenyl)-2-(3-methoxyphenoxy)butanamide
CID 94027504
2-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-N-prop-2-enylbenzamide
CID 94019550

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dimethylphenoxy)-N-(3-prop-2-enoxyphenyl)butanamide?
The IUPAC name of (2S)-2-(2,5-dimethylphenoxy)-N-(3-prop-2-enoxyphenyl)butanamide (CID 99949902) is (2S)-2-(2,5-dimethylphenoxy)-N-(3-prop-2-enoxyphenyl)butanamide.
What is the SMILES notation for (2S)-2-(2,5-dimethylphenoxy)-N-(3-prop-2-enoxyphenyl)butanamide?
The canonical SMILES for (2S)-2-(2,5-dimethylphenoxy)-N-(3-prop-2-enoxyphenyl)butanamide is C=CCOc1cccc(NC(=O)[C@H](CC)Oc2cc(C)ccc2C)c1.
What is the InChIKey of (2S)-2-(2,5-dimethylphenoxy)-N-(3-prop-2-enoxyphenyl)butanamide?
The InChIKey is CPEANEVIBWLBQB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25NO3/c1-5-12-24-18-9-7-8-17(14-18)22-21(23)19(6-2)25-20-13-15(3)10-11-16(20)4/h5,7-11,13-14,19H,1,6,12H2,2-4H3,(H,22,23)/t19-/m0/s1.
What are the key properties of (2S)-2-(2,5-dimethylphenoxy)-N-(3-prop-2-enoxyphenyl)butanamide?
(2S)-2-(2,5-dimethylphenoxy)-N-(3-prop-2-enoxyphenyl)butanamide has a molecular weight of 339.44 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dimethylphenoxy)-N-(3-prop-2-enoxyphenyl)butanamide is sourced from PubChem (CID 99949902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).