2-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C20H23BrN2O4 — CID 112796430

IUPAC2-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C20H23BrN2O4/c1-3-23(12-14-4-6-17(25-2)16(21)10-14)13-20(24)22-15-5-7-18-19(11-15)27-9-8-26-18/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,22,24)
InChIKeyPIORMSBCJNAYCX-UHFFFAOYSA-N
MW435.32 g/mol
LogP3.69
Rot. Bonds7

About 2-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 112796430) has the molecular formula C20H23BrN2O4 and a molecular weight of 435.32 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID112796430
Molecular FormulaC20H23BrN2O4
Molecular Weight435.32 g/mol
Exact Mass434.08
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C20H23BrN2O4/c1-3-23(12-14-4-6-17(25-2)16(21)10-14)13-20(24)22-15-5-7-18-19(11-15)27-9-8-26-18/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,22,24)
InChIKeyPIORMSBCJNAYCX-UHFFFAOYSA-N
XLogP3.69
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 16620402
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetamide
CID 24567817
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 24508654
2-[[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 24566039
2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 112781040
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 8907377
2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 16608752
N-benzyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]acetamide
CID 9030573
2-(diethylamino)-N-(3,4-dimethoxyphenyl)acetamide
CID 11521836
2-[(2,3-difluorophenyl)methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 24508655
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]-ethylamino]-N-(3-methoxyphenyl)acetamide
CID 27219022
2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9030490

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 112796430) is 2-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccc(OC)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is PIORMSBCJNAYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4/c1-3-23(12-14-4-6-17(25-2)16(21)10-14)13-20(24)22-15-5-7-18-19(11-15)27-9-8-26-18/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,22,24).
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 435.32 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 112796430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).