(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dimethylphenoxy)butanamide

C20H23NO4 — CID 28564509

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dimethylphenoxy)butanamide
SMILESCC[C@H](Oc1cccc(C)c1C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H23NO4/c1-4-16(25-17-7-5-6-13(2)14(17)3)20(22)21-11-15-8-9-18-19(10-15)24-12-23-18/h5-10,16H,4,11-12H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyIVTMFXQHBOTKSV-INIZCTEOSA-N
MW341.41 g/mol
LogP3.51
Rot. Bonds6

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dimethylphenoxy)butanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dimethylphenoxy)butanamide (PubChem CID 28564509) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dimethylphenoxy)butanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dimethylphenoxy)butanamide
PubChem CID28564509
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dimethylphenoxy)butanamide
SMILESCC[C@H](Oc1cccc(C)c1C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H23NO4/c1-4-16(25-17-7-5-6-13(2)14(17)3)20(22)21-11-15-8-9-18-19(10-15)24-12-23-18/h5-10,16H,4,11-12H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyIVTMFXQHBOTKSV-INIZCTEOSA-N
XLogP3.51
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenoxy)butanamide
CID 132760630
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenoxy)butanamide
CID 43907223
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide
CID 43904877
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)butanamide
CID 7443270
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethylphenoxy)butanamide
CID 92676118
(2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(2,3-dimethylphenoxy)butanamide
CID 100623630
(2R)-2-(2,3-dimethylphenoxy)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 28574055
2-(2,3-dimethylphenoxy)-N-[(4-ethoxyphenyl)methyl]butanamide
CID 46778407
(2S)-2-(2,3-dimethylphenoxy)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 28635390
2-(2,3-dimethylphenoxy)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 43886298
N-(1,3-benzodioxol-5-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133184927
2-(1,3-benzodioxol-5-yloxy)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 45148354

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dimethylphenoxy)butanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dimethylphenoxy)butanamide (CID 28564509) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dimethylphenoxy)butanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dimethylphenoxy)butanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dimethylphenoxy)butanamide is CC[C@H](Oc1cccc(C)c1C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dimethylphenoxy)butanamide?
The InChIKey is IVTMFXQHBOTKSV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23NO4/c1-4-16(25-17-7-5-6-13(2)14(17)3)20(22)21-11-15-8-9-18-19(10-15)24-12-23-18/h5-10,16H,4,11-12H2,1-3H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dimethylphenoxy)butanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dimethylphenoxy)butanamide has a molecular weight of 341.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dimethylphenoxy)butanamide is sourced from PubChem (CID 28564509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).