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

C20H24N2O4 — CID 26548129

IUPAC2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(3-methylphenoxy)ethyl]acetamide
SMILESCc1cccc(OCCNC(=O)CN(C)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H24N2O4/c1-15-4-3-5-17(10-15)24-9-8-21-20(23)13-22(2)12-16-6-7-18-19(11-16)26-14-25-18/h3-7,10-11H,8-9,12-14H2,1-2H3,(H,21,23)
InChIKeyOJBCHIFKKCBFLW-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.35
Rot. Bonds8

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

2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(3-methylphenoxy)ethyl]acetamide (PubChem CID 26548129) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(3-methylphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(3-methylphenoxy)ethyl]acetamide
PubChem CID26548129
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(3-methylphenoxy)ethyl]acetamide
SMILESCc1cccc(OCCNC(=O)CN(C)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H24N2O4/c1-15-4-3-5-17(10-15)24-9-8-21-20(23)13-22(2)12-16-6-7-18-19(11-16)26-14-25-18/h3-7,10-11H,8-9,12-14H2,1-2H3,(H,21,23)
InChIKeyOJBCHIFKKCBFLW-UHFFFAOYSA-N
XLogP2.35
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 38156912
2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 34152876
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-methoxypropyl)acetamide
CID 51200052
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-phenylethyl)acetamide
CID 8924126
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 18088813
2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 111336190
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111366806
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112975114
2-[4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 46615794
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136
N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl(naphthalen-2-ylmethyl)amino]acetamide
CID 9261592
2-[[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 17412017

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(3-methylphenoxy)ethyl]acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(3-methylphenoxy)ethyl]acetamide (CID 26548129) is 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(3-methylphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(3-methylphenoxy)ethyl]acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(3-methylphenoxy)ethyl]acetamide is Cc1cccc(OCCNC(=O)CN(C)Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(3-methylphenoxy)ethyl]acetamide?
The InChIKey is OJBCHIFKKCBFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-15-4-3-5-17(10-15)24-9-8-21-20(23)13-22(2)12-16-6-7-18-19(11-16)26-14-25-18/h3-7,10-11H,8-9,12-14H2,1-2H3,(H,21,23).
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(3-methylphenoxy)ethyl]acetamide?
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(3-methylphenoxy)ethyl]acetamide has a molecular weight of 356.42 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(3-methylphenoxy)ethyl]acetamide is sourced from PubChem (CID 26548129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).