3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)propanamide

C21H24N2O4 — CID 113120092

IUPAC3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1c(C)cccc1C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N2O4/c1-14-5-4-6-15(2)21(14)22-20(25)9-10-23(16(3)24)12-17-7-8-18-19(11-17)27-13-26-18/h4-8,11H,9-10,12-13H2,1-3H3,(H,22,25)
InChIKeyJXGFFGMZIMONPO-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.41
Rot. Bonds6

About 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)propanamide

3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)propanamide (PubChem CID 113120092) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)propanamide
PubChem CID113120092
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1c(C)cccc1C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N2O4/c1-14-5-4-6-15(2)21(14)22-20(25)9-10-23(16(3)24)12-17-7-8-18-19(11-17)27-13-26-18/h4-8,11H,9-10,12-13H2,1-3H3,(H,22,25)
InChIKeyJXGFFGMZIMONPO-UHFFFAOYSA-N
XLogP3.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 113120102
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)acetamide
CID 113163276
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide
CID 113120084
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-methoxyphenyl)propanamide
CID 113120117
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-ethoxyphenyl)propanamide
CID 113120119
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)acetamide
CID 17397609
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)propanamide
CID 109029257
N-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-yl-3-oxopropyl)acetamide
CID 113120031
3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(2,6-dimethylphenyl)propanamide
CID 113119485
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 113132906
2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161585

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)propanamide?
The IUPAC name of 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)propanamide (CID 113120092) is 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)propanamide.
What is the SMILES notation for 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)propanamide?
The canonical SMILES for 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)propanamide is CC(=O)N(CCC(=O)Nc1c(C)cccc1C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)propanamide?
The InChIKey is JXGFFGMZIMONPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14-5-4-6-15(2)21(14)22-20(25)9-10-23(16(3)24)12-17-7-8-18-19(11-17)27-13-26-18/h4-8,11H,9-10,12-13H2,1-3H3,(H,22,25).
What are the key properties of 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)propanamide?
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)propanamide has a molecular weight of 368.43 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 113120092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).