N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-tert-butylphenoxy)acetamide

C21H23NO5 — CID 42989727

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-tert-butylphenoxy)acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)COc1cccc(C(C)(C)C)c1)OCO2
InChIInChI=1S/C21H23NO5/c1-13(23)16-9-18-19(27-12-26-18)10-17(16)22-20(24)11-25-15-7-5-6-14(8-15)21(2,3)4/h5-10H,11-12H2,1-4H3,(H,22,24)
InChIKeyZYIMIDFMEYIPQR-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.93
Rot. Bonds5

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-tert-butylphenoxy)acetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-tert-butylphenoxy)acetamide (PubChem CID 42989727) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-tert-butylphenoxy)acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-tert-butylphenoxy)acetamide
PubChem CID42989727
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-tert-butylphenoxy)acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)COc1cccc(C(C)(C)C)c1)OCO2
InChIInChI=1S/C21H23NO5/c1-13(23)16-9-18-19(27-12-26-18)10-17(16)22-20(24)11-25-15-7-5-6-14(8-15)21(2,3)4/h5-10H,11-12H2,1-4H3,(H,22,24)
InChIKeyZYIMIDFMEYIPQR-UHFFFAOYSA-N
XLogP3.93
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-tert-butylphenoxy)acetamide
CID 32996399
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 4802367
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 7744175
2-(3-tert-butylphenoxy)-N-(2-ethylphenyl)acetamide
CID 112977620
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenoxy)acetamide
CID 18170352
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-benzylphenoxy)acetamide
CID 7924582
methyl 2-[[2-(3-tert-butylphenoxy)acetyl]amino]benzoate
CID 112977644
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(3-chlorophenoxy)propanoate
CID 46793688
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 18170344
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-tert-butylphenoxy)propanamide
CID 43024719
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7506095
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-bromo-4-fluorophenoxy)acetamide
CID 29242319

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-tert-butylphenoxy)acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-tert-butylphenoxy)acetamide (CID 42989727) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-tert-butylphenoxy)acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-tert-butylphenoxy)acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-tert-butylphenoxy)acetamide is CC(=O)c1cc2c(cc1NC(=O)COc1cccc(C(C)(C)C)c1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-tert-butylphenoxy)acetamide?
The InChIKey is ZYIMIDFMEYIPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-13(23)16-9-18-19(27-12-26-18)10-17(16)22-20(24)11-25-15-7-5-6-14(8-15)21(2,3)4/h5-10H,11-12H2,1-4H3,(H,22,24).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-tert-butylphenoxy)acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-tert-butylphenoxy)acetamide has a molecular weight of 369.42 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-tert-butylphenoxy)acetamide is sourced from PubChem (CID 42989727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).