2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-tert-butylphenyl)acetamide

C22H26N2O4 — CID 113163288

IUPAC2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-tert-butylphenyl)acetamide
SMILESCC(=O)N(CC(=O)Nc1ccc(C(C)(C)C)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H26N2O4/c1-15(25)24(12-16-5-10-19-20(11-16)28-14-27-19)13-21(26)23-18-8-6-17(7-9-18)22(2,3)4/h5-11H,12-14H2,1-4H3,(H,23,26)
InChIKeyWEPMEIPREYVTIM-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.70
Rot. Bonds5

About 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-tert-butylphenyl)acetamide

2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-tert-butylphenyl)acetamide (PubChem CID 113163288) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-tert-butylphenyl)acetamide.

Molecular Properties

Compound Name2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-tert-butylphenyl)acetamide
PubChem CID113163288
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-tert-butylphenyl)acetamide
SMILESCC(=O)N(CC(=O)Nc1ccc(C(C)(C)C)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H26N2O4/c1-15(25)24(12-16-5-10-19-20(11-16)28-14-27-19)13-21(26)23-18-8-6-17(7-9-18)22(2,3)4/h5-11H,12-14H2,1-4H3,(H,23,26)
InChIKeyWEPMEIPREYVTIM-UHFFFAOYSA-N
XLogP3.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 113163325
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 113163297
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)acetamide
CID 113163276
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 113163284
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide
CID 113120084
N-(4-acetamidophenyl)-2-(1,3-benzodioxol-5-yl)acetamide
CID 110767424
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methoxyphenyl)propanamide
CID 113120117
N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide
CID 8746036
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-ethoxyphenyl)propanamide
CID 113120119
2-(1,3-benzodioxol-5-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 110860892
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea
CID 47032200

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-tert-butylphenyl)acetamide?
The IUPAC name of 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-tert-butylphenyl)acetamide (CID 113163288) is 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-tert-butylphenyl)acetamide.
What is the SMILES notation for 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-tert-butylphenyl)acetamide?
The canonical SMILES for 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-tert-butylphenyl)acetamide is CC(=O)N(CC(=O)Nc1ccc(C(C)(C)C)cc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-tert-butylphenyl)acetamide?
The InChIKey is WEPMEIPREYVTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15(25)24(12-16-5-10-19-20(11-16)28-14-27-19)13-21(26)23-18-8-6-17(7-9-18)22(2,3)4/h5-11H,12-14H2,1-4H3,(H,23,26).
What are the key properties of 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-tert-butylphenyl)acetamide?
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-tert-butylphenyl)acetamide has a molecular weight of 382.46 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-tert-butylphenyl)acetamide is sourced from PubChem (CID 113163288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).