1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone

C20H23NO5 — CID 110823931

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone
SMILESCOc1ccc(CCNCC(=O)c2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C20H23NO5/c1-23-17-5-3-14(11-19(17)24-2)7-8-21-13-16(22)15-4-6-18-20(12-15)26-10-9-25-18/h3-6,11-12,21H,7-10,13H2,1-2H3
InChIKeyFMIRIFITLNXGLY-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.49
Rot. Bonds8

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone (PubChem CID 110823931) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone
PubChem CID110823931
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone
SMILESCOc1ccc(CCNCC(=O)c2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C20H23NO5/c1-23-17-5-3-14(11-19(17)24-2)7-8-21-13-16(22)15-4-6-18-20(12-15)26-10-9-25-18/h3-6,11-12,21H,7-10,13H2,1-2H3
InChIKeyFMIRIFITLNXGLY-UHFFFAOYSA-N
XLogP2.49
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone
CID 110823596
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
CID 109027867
2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone
CID 110824956
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38210357
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2708596
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethoxyanilino)ethanone
CID 110823927
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1148827
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-methoxyphenyl)ethanone
CID 70619100
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38156799
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824061
2-(3-chloro-4-methoxyanilino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110823924
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 1432044

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone (CID 110823931) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone is COc1ccc(CCNCC(=O)c2ccc3c(c2)OCCO3)cc1OC.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone?
The InChIKey is FMIRIFITLNXGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-23-17-5-3-14(11-19(17)24-2)7-8-21-13-16(22)15-4-6-18-20(12-15)26-10-9-25-18/h3-6,11-12,21H,7-10,13H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone has a molecular weight of 357.41 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone is sourced from PubChem (CID 110823931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).