2-(1,3-benzodioxol-5-yl)ethyl-[(2-ethoxyphenyl)methyl]-(pyridin-3-ylmethyl)azanium

C24H27N2O3+ — CID 4755447

IUPAC2-(1,3-benzodioxol-5-yl)ethyl-[(2-ethoxyphenyl)methyl]-(pyridin-3-ylmethyl)azanium
SMILESCCOc1ccccc1C[NH+](CCc1ccc2c(c1)OCO2)Cc1cccnc1
InChIInChI=1S/C24H26N2O3/c1-2-27-22-8-4-3-7-21(22)17-26(16-20-6-5-12-25-15-20)13-11-19-9-10-23-24(14-19)29-18-28-23/h3-10,12,14-15H,2,11,13,16-18H2,1H3/p+1
InChIKeyRMILXUSDIGNBAT-UHFFFAOYSA-O
MW391.49 g/mol
LogP3.04
Rot. Bonds9

About 2-(1,3-benzodioxol-5-yl)ethyl-[(2-ethoxyphenyl)methyl]-(pyridin-3-ylmethyl)azanium

2-(1,3-benzodioxol-5-yl)ethyl-[(2-ethoxyphenyl)methyl]-(pyridin-3-ylmethyl)azanium (PubChem CID 4755447) has the molecular formula C24H27N2O3+ and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)ethyl-[(2-ethoxyphenyl)methyl]-(pyridin-3-ylmethyl)azanium.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)ethyl-[(2-ethoxyphenyl)methyl]-(pyridin-3-ylmethyl)azanium
PubChem CID4755447
Molecular FormulaC24H27N2O3+
Molecular Weight391.49 g/mol
Exact Mass391.20
IUPAC Name2-(1,3-benzodioxol-5-yl)ethyl-[(2-ethoxyphenyl)methyl]-(pyridin-3-ylmethyl)azanium
SMILESCCOc1ccccc1C[NH+](CCc1ccc2c(c1)OCO2)Cc1cccnc1
InChIInChI=1S/C24H26N2O3/c1-2-27-22-8-4-3-7-21(22)17-26(16-20-6-5-12-25-15-20)13-11-19-9-10-23-24(14-19)29-18-28-23/h3-10,12,14-15H,2,11,13,16-18H2,1H3/p+1
InChIKeyRMILXUSDIGNBAT-UHFFFAOYSA-O
XLogP3.04
TPSA45.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[(2-ethoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)ethanamine
CID 1360347
3-(1,3-benzodioxol-5-ylmethyl)pyridine
CID 173231937
2-(1,3-benzodioxol-5-yl)ethyl-(pyridin-3-ylmethyl)azanium
CID 6997529
2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid
CID 44665511
(2-ethoxyphenyl)methyl-(pyridin-3-ylmethyl)azanium
CID 4090047
2-(1,3-benzodioxol-5-yl)-N-(2-ethoxyphenyl)acetamide
CID 87044794
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
2-(1,3-benzodioxol-5-yl)-N-[(2R)-1-pyridin-3-ylpropan-2-yl]acetamide
CID 99926874
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide
CID 18117902
2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111844417
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111380315
1,3-benzodioxol-5-ylmethyl-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]azanium
CID 7458480

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)ethyl-[(2-ethoxyphenyl)methyl]-(pyridin-3-ylmethyl)azanium?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)ethyl-[(2-ethoxyphenyl)methyl]-(pyridin-3-ylmethyl)azanium (CID 4755447) is 2-(1,3-benzodioxol-5-yl)ethyl-[(2-ethoxyphenyl)methyl]-(pyridin-3-ylmethyl)azanium.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)ethyl-[(2-ethoxyphenyl)methyl]-(pyridin-3-ylmethyl)azanium?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)ethyl-[(2-ethoxyphenyl)methyl]-(pyridin-3-ylmethyl)azanium is CCOc1ccccc1C[NH+](CCc1ccc2c(c1)OCO2)Cc1cccnc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)ethyl-[(2-ethoxyphenyl)methyl]-(pyridin-3-ylmethyl)azanium?
The InChIKey is RMILXUSDIGNBAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26N2O3/c1-2-27-22-8-4-3-7-21(22)17-26(16-20-6-5-12-25-15-20)13-11-19-9-10-23-24(14-19)29-18-28-23/h3-10,12,14-15H,2,11,13,16-18H2,1H3/p+1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)ethyl-[(2-ethoxyphenyl)methyl]-(pyridin-3-ylmethyl)azanium?
2-(1,3-benzodioxol-5-yl)ethyl-[(2-ethoxyphenyl)methyl]-(pyridin-3-ylmethyl)azanium has a molecular weight of 391.49 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)ethyl-[(2-ethoxyphenyl)methyl]-(pyridin-3-ylmethyl)azanium is sourced from PubChem (CID 4755447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).