2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxyphenyl)acetamide

C17H18N2O4 — CID 108998752

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CNCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H18N2O4/c1-21-14-4-2-3-13(8-14)19-17(20)10-18-9-12-5-6-15-16(7-12)23-11-22-15/h2-8,18H,9-11H2,1H3,(H,19,20)
InChIKeyXLYRJCGVIGNURW-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.15
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxyphenyl)acetamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxyphenyl)acetamide (PubChem CID 108998752) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxyphenyl)acetamide
PubChem CID108998752
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CNCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H18N2O4/c1-21-14-4-2-3-13(8-14)19-17(20)10-18-9-12-5-6-15-16(7-12)23-11-22-15/h2-8,18H,9-11H2,1H3,(H,19,20)
InChIKeyXLYRJCGVIGNURW-UHFFFAOYSA-N
XLogP2.15
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea
CID 46286241
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(3-methoxyphenyl)urea
CID 51328316
2-(1,3-benzodioxol-5-ylmethylamino)-N-[4-(diethylamino)phenyl]acetamide
CID 108998771
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)acetamide
CID 108998808
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 25163748
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide
CID 44902409
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(3-methoxyphenyl)acetamide
CID 31379931
2-(1,3-benzodioxol-5-ylmethylamino)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 108998748
2-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)acetamide
CID 40805167
2-[(4-methoxyphenyl)methylamino]-N-(3-propan-2-yloxyphenyl)acetamide
CID 54837882
1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-(3-methoxyphenyl)urea
CID 46286178
methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride
CID 69314865

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxyphenyl)acetamide (CID 108998752) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CNCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxyphenyl)acetamide?
The InChIKey is XLYRJCGVIGNURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-21-14-4-2-3-13(8-14)19-17(20)10-18-9-12-5-6-15-16(7-12)23-11-22-15/h2-8,18H,9-11H2,1H3,(H,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxyphenyl)acetamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxyphenyl)acetamide has a molecular weight of 314.34 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 108998752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).