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

C24H26N2O3 — CID 1119875

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine
SMILESCCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cccnc2)cc1
InChIInChI=1S/C24H26N2O3/c1-2-27-22-8-5-20(6-9-22)16-26(17-21-4-3-12-25-15-21)13-11-19-7-10-23-24(14-19)29-18-28-23/h3-10,12,14-15H,2,11,13,16-18H2,1H3
InChIKeyZMLYKCPPESQJOJ-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.45
Rot. Bonds9

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

2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine (PubChem CID 1119875) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine
PubChem CID1119875
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine
SMILESCCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cccnc2)cc1
InChIInChI=1S/C24H26N2O3/c1-2-27-22-8-5-20(6-9-22)16-26(17-21-4-3-12-25-15-21)13-11-19-7-10-23-24(14-19)29-18-28-23/h3-10,12,14-15H,2,11,13,16-18H2,1H3
InChIKeyZMLYKCPPESQJOJ-UHFFFAOYSA-N
XLogP4.45
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.45
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-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine (CID 1119875) is 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine is CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cccnc2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine?
The InChIKey is ZMLYKCPPESQJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-2-27-22-8-5-20(6-9-22)16-26(17-21-4-3-12-25-15-21)13-11-19-7-10-23-24(14-19)29-18-28-23/h3-10,12,14-15H,2,11,13,16-18H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine?
2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine has a molecular weight of 390.48 g/mol, XLogP of 4.45, 9 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-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine is sourced from PubChem (CID 1119875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).