2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine

C26H28BrNO4 — CID 1119879

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine
SMILESCCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C26H28BrNO4/c1-3-30-22-8-4-20(5-9-22)16-28(17-21-7-10-24(29-2)23(27)14-21)13-12-19-6-11-25-26(15-19)32-18-31-25/h4-11,14-15H,3,12-13,16-18H2,1-2H3
InChIKeyPFOWSJHGZXFGSF-UHFFFAOYSA-N
MW498.42 g/mol
LogP5.83
Rot. Bonds10

About 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine

2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine (PubChem CID 1119879) has the molecular formula C26H28BrNO4 and a molecular weight of 498.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine
PubChem CID1119879
Molecular FormulaC26H28BrNO4
Molecular Weight498.42 g/mol
Exact Mass497.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine
SMILESCCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C26H28BrNO4/c1-3-30-22-8-4-20(5-9-22)16-28(17-21-7-10-24(29-2)23(27)14-21)13-12-19-6-11-25-26(15-19)32-18-31-25/h4-11,14-15H,3,12-13,16-18H2,1-2H3
InChIKeyPFOWSJHGZXFGSF-UHFFFAOYSA-N
XLogP5.83
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.42
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine (CID 1119879) is 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine is CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccc(OC)c(Br)c2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine?
The InChIKey is PFOWSJHGZXFGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrNO4/c1-3-30-22-8-4-20(5-9-22)16-28(17-21-7-10-24(29-2)23(27)14-21)13-12-19-6-11-25-26(15-19)32-18-31-25/h4-11,14-15H,3,12-13,16-18H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine?
2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine has a molecular weight of 498.42 g/mol, XLogP of 5.83, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 1119879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).