2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide

C20H22N2O4 — CID 113161585

IUPAC2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESCC(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)Cc1cccc(C)c1
InChIInChI=1S/C20H22N2O4/c1-14-4-3-5-17(8-14)11-22(15(2)23)12-20(24)21-10-16-6-7-18-19(9-16)26-13-25-18/h3-9H,10-13H2,1-2H3,(H,21,24)
InChIKeyTUHZXHLOCKGSFL-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.39
Rot. Bonds6

About 2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide

2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (PubChem CID 113161585) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
PubChem CID113161585
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESCC(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)Cc1cccc(C)c1
InChIInChI=1S/C20H22N2O4/c1-14-4-3-5-17(8-14)11-22(15(2)23)12-20(24)21-10-16-6-7-18-19(9-16)26-13-25-18/h3-9H,10-13H2,1-2H3,(H,21,24)
InChIKeyTUHZXHLOCKGSFL-UHFFFAOYSA-N
XLogP2.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[acetyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161193
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 113163228
2-[acetyl-[(2-fluorophenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113162169
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)acetamide
CID 113163276
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(pyridin-2-ylmethyl)acetamide
CID 113163231
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 113163284
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide
CID 113163211
2-(N-acetyl-3,5-dimethylanilino)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113168466
2-(N-acetyl-4-methylanilino)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113167686
N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 8964172
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 113163204

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The IUPAC name of 2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (CID 113161585) is 2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The canonical SMILES for 2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is CC(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)Cc1cccc(C)c1.
What is the InChIKey of 2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The InChIKey is TUHZXHLOCKGSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14-4-3-5-17(8-14)11-22(15(2)23)12-20(24)21-10-16-6-7-18-19(9-16)26-13-25-18/h3-9H,10-13H2,1-2H3,(H,21,24).
What are the key properties of 2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide has a molecular weight of 354.41 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is sourced from PubChem (CID 113161585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).