2-(1,3-benzodioxol-5-ylmethylamino)-1-(1-benzofuran-2-yl)ethanone

C18H15NO4 — CID 110824311

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-1-(1-benzofuran-2-yl)ethanone
SMILESO=C(CNCc1ccc2c(c1)OCO2)c1cc2ccccc2o1
InChIInChI=1S/C18H15NO4/c20-14(17-8-13-3-1-2-4-15(13)23-17)10-19-9-12-5-6-16-18(7-12)22-11-21-16/h1-8,19H,9-11H2
InChIKeyVKRSGFZGHFNPLT-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.13
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethylamino)-1-(1-benzofuran-2-yl)ethanone

2-(1,3-benzodioxol-5-ylmethylamino)-1-(1-benzofuran-2-yl)ethanone (PubChem CID 110824311) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-1-(1-benzofuran-2-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-1-(1-benzofuran-2-yl)ethanone
PubChem CID110824311
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-1-(1-benzofuran-2-yl)ethanone
SMILESO=C(CNCc1ccc2c(c1)OCO2)c1cc2ccccc2o1
InChIInChI=1S/C18H15NO4/c20-14(17-8-13-3-1-2-4-15(13)23-17)10-19-9-12-5-6-16-18(7-12)22-11-21-16/h1-8,19H,9-11H2
InChIKeyVKRSGFZGHFNPLT-UHFFFAOYSA-N
XLogP3.13
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide
CID 775794
methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride
CID 69314865
2-(1,3-benzodioxol-5-ylmethylamino)-N-naphthalen-1-ylacetamide
CID 43816753
N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1-benzofuran-2-yl)propyl]oxamide
CID 119103420
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]prop-2-enoic acid
CID 103249774
1-(1-benzofuran-2-yl)-2-(prop-2-ynylamino)ethanone
CID 114736946
propan-2-yl 2-(1,3-benzodioxol-5-ylmethylamino)acetate
CID 62906802
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-benzofuran-2-carboxamide
CID 2603932
1-(1-benzofuran-2-yl)-2-(methylamino)ethanone;ethane
CID 171632781
2-(1,3-benzodioxol-5-ylmethylamino)-N-(cyclopropylmethyl)acetamide
CID 60720069
2-(1,3-benzodioxol-5-ylmethylamino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654726
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid
CID 17157857

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-1-(1-benzofuran-2-yl)ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-1-(1-benzofuran-2-yl)ethanone (CID 110824311) is 2-(1,3-benzodioxol-5-ylmethylamino)-1-(1-benzofuran-2-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-1-(1-benzofuran-2-yl)ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-1-(1-benzofuran-2-yl)ethanone is O=C(CNCc1ccc2c(c1)OCO2)c1cc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-1-(1-benzofuran-2-yl)ethanone?
The InChIKey is VKRSGFZGHFNPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c20-14(17-8-13-3-1-2-4-15(13)23-17)10-19-9-12-5-6-16-18(7-12)22-11-21-16/h1-8,19H,9-11H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-1-(1-benzofuran-2-yl)ethanone?
2-(1,3-benzodioxol-5-ylmethylamino)-1-(1-benzofuran-2-yl)ethanone has a molecular weight of 309.32 g/mol, XLogP of 3.13, 5 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-ylmethylamino)-1-(1-benzofuran-2-yl)ethanone is sourced from PubChem (CID 110824311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).