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

C26H28N2O7 — CID 44665511

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid
SMILESCCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cccnc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C24H26N2O3.C2H2O4/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;3-1(4)2(5)6/h3-10,12,14-15H,2,11,13,16-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyOQYCIQNMUWZSQN-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.61
Rot. Bonds9

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

2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid (PubChem CID 44665511) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid
PubChem CID44665511
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid
SMILESCCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cccnc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C24H26N2O3.C2H2O4/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;3-1(4)2(5)6/h3-10,12,14-15H,2,11,13,16-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyOQYCIQNMUWZSQN-UHFFFAOYSA-N
XLogP3.61
TPSA118.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367942
2-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367941
2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]ethanamine;oxalic acid
CID 163327826
2-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid
CID 126477718
2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine
CID 2223068
2-(1,3-benzodioxol-5-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine
CID 2223118
2-(1,3-benzodioxol-5-yl)-N-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367956
2-(1,3-benzodioxol-5-yl)-N-[(2-ethoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)ethanamine
CID 1360347
1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol
CID 43818285
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine
CID 23766878
1-(1,3-benzodioxol-5-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 46966464
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 46985761

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid (CID 44665511) is 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid is CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cccnc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid?
The InChIKey is OQYCIQNMUWZSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3.C2H2O4/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;3-1(4)2(5)6/h3-10,12,14-15H,2,11,13,16-18H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid?
2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid has a molecular weight of 480.52 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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;oxalic acid is sourced from PubChem (CID 44665511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).