2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone

C18H19NO5 — CID 110824956

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CNCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H19NO5/c1-21-15-6-4-13(8-17(15)22-2)14(20)10-19-9-12-3-5-16-18(7-12)24-11-23-16/h3-8,19H,9-11H2,1-2H3
InChIKeyNKSQFNJPXHFXKU-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.40
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone

2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone (PubChem CID 110824956) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone
PubChem CID110824956
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CNCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H19NO5/c1-21-15-6-4-13(8-17(15)22-2)14(20)10-19-9-12-3-5-16-18(7-12)24-11-23-16/h3-8,19H,9-11H2,1-2H3
InChIKeyNKSQFNJPXHFXKU-UHFFFAOYSA-N
XLogP2.40
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 2997355
methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride
CID 69314865
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone
CID 110823931
2-(1,3-benzodioxol-5-ylmethylamino)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 108998748
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3,4-dimethoxybenzamide
CID 110780516
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2436664
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
1-(1,3-benzodioxol-5-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;hydrochloride
CID 6457612
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
CID 109022589
1-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]methanamine;oxalic acid
CID 17367399

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone (CID 110824956) is 2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone is COc1ccc(C(=O)CNCc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is NKSQFNJPXHFXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-21-15-6-4-13(8-17(15)22-2)14(20)10-19-9-12-3-5-16-18(7-12)24-11-23-16/h3-8,19H,9-11H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone?
2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 329.35 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 110824956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).