(2S)-2-(3,4-dimethylphenoxy)-N-(pyridin-4-ylmethyl)butanamide

C18H22N2O2 — CID 94019548

IUPAC(2S)-2-(3,4-dimethylphenoxy)-N-(pyridin-4-ylmethyl)butanamide
SMILESCC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCc1ccncc1
InChIInChI=1S/C18H22N2O2/c1-4-17(22-16-6-5-13(2)14(3)11-16)18(21)20-12-15-7-9-19-10-8-15/h5-11,17H,4,12H2,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyKYAAOSWIGJQEEL-KRWDZBQOSA-N
MW298.39 g/mol
LogP3.17
Rot. Bonds6

About (2S)-2-(3,4-dimethylphenoxy)-N-(pyridin-4-ylmethyl)butanamide

(2S)-2-(3,4-dimethylphenoxy)-N-(pyridin-4-ylmethyl)butanamide (PubChem CID 94019548) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethylphenoxy)-N-(pyridin-4-ylmethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethylphenoxy)-N-(pyridin-4-ylmethyl)butanamide
PubChem CID94019548
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name(2S)-2-(3,4-dimethylphenoxy)-N-(pyridin-4-ylmethyl)butanamide
SMILESCC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCc1ccncc1
InChIInChI=1S/C18H22N2O2/c1-4-17(22-16-6-5-13(2)14(3)11-16)18(21)20-12-15-7-9-19-10-8-15/h5-11,17H,4,12H2,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyKYAAOSWIGJQEEL-KRWDZBQOSA-N
XLogP3.17
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethylphenoxy)-N-[(4-ethoxyphenyl)methyl]butanamide
CID 53284415
(2S)-2-(4-chlorophenoxy)-N-(pyridin-4-ylmethyl)butanamide
CID 7450116
N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)butanamide
CID 53284316
(2R)-2-(3,4-dimethylphenoxy)-N-[(3-methylphenyl)methyl]butanamide
CID 94019474
2-(3,4-dimethylphenoxy)-N-ethylbutanamide
CID 43916377
(2S)-2-(3,4-dimethylphenoxy)-N-[(2-methylphenyl)methyl]butanamide
CID 94016048
(2R)-N-butyl-2-(3,4-dimethylphenoxy)butanamide
CID 92683627
(2S)-N-butyl-2-(3,4-dimethylphenoxy)butanamide
CID 92683628
N-[(3,4-diethoxyphenyl)methyl]-2-(3,4-dimethylphenoxy)butanamide
CID 43876756
2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-(pyridin-4-ylmethyl)butanamide
CID 13342513
(2S)-2-(3,4-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015557
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(pyridin-4-ylmethyl)butanamide
CID 133210687

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethylphenoxy)-N-(pyridin-4-ylmethyl)butanamide?
The IUPAC name of (2S)-2-(3,4-dimethylphenoxy)-N-(pyridin-4-ylmethyl)butanamide (CID 94019548) is (2S)-2-(3,4-dimethylphenoxy)-N-(pyridin-4-ylmethyl)butanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethylphenoxy)-N-(pyridin-4-ylmethyl)butanamide?
The canonical SMILES for (2S)-2-(3,4-dimethylphenoxy)-N-(pyridin-4-ylmethyl)butanamide is CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCc1ccncc1.
What is the InChIKey of (2S)-2-(3,4-dimethylphenoxy)-N-(pyridin-4-ylmethyl)butanamide?
The InChIKey is KYAAOSWIGJQEEL-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-4-17(22-16-6-5-13(2)14(3)11-16)18(21)20-12-15-7-9-19-10-8-15/h5-11,17H,4,12H2,1-3H3,(H,20,21)/t17-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethylphenoxy)-N-(pyridin-4-ylmethyl)butanamide?
(2S)-2-(3,4-dimethylphenoxy)-N-(pyridin-4-ylmethyl)butanamide has a molecular weight of 298.39 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethylphenoxy)-N-(pyridin-4-ylmethyl)butanamide is sourced from PubChem (CID 94019548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).