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

C27H28FNO7 — CID 163327826

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]ethanamine;oxalic acid
SMILESCCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccccc2F)cc1.O=C(O)C(=O)O
InChIInChI=1S/C25H26FNO3.C2H2O4/c1-2-28-22-10-7-20(8-11-22)16-27(17-21-5-3-4-6-23(21)26)14-13-19-9-12-24-25(15-19)30-18-29-24;3-1(4)2(5)6/h3-12,15H,2,13-14,16-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyXCEBBQURHLJRIG-UHFFFAOYSA-N
MW497.52 g/mol
LogP4.35
Rot. Bonds9

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

2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]ethanamine;oxalic acid (PubChem CID 163327826) has the molecular formula C27H28FNO7 and a molecular weight of 497.52 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]ethanamine;oxalic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]ethanamine;oxalic acid
PubChem CID163327826
Molecular FormulaC27H28FNO7
Molecular Weight497.52 g/mol
Exact Mass497.18
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]ethanamine;oxalic acid
SMILESCCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccccc2F)cc1.O=C(O)C(=O)O
InChIInChI=1S/C25H26FNO3.C2H2O4/c1-2-28-22-10-7-20(8-11-22)16-27(17-21-5-3-4-6-23(21)26)14-13-19-9-12-24-25(15-19)30-18-29-24;3-1(4)2(5)6/h3-12,15H,2,13-14,16-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyXCEBBQURHLJRIG-UHFFFAOYSA-N
XLogP4.35
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3,5-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid
CID 126477718
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-(pyridin-3-ylmethyl)ethanamine;oxalic acid
CID 44665511
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-[(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-ethoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)ethanamine
CID 1360347
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93147393
1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 42682349
1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol
CID 43818285
2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene
CID 171532305

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]ethanamine;oxalic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]ethanamine;oxalic acid (CID 163327826) is 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]ethanamine;oxalic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]ethanamine;oxalic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]ethanamine;oxalic acid is CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccccc2F)cc1.O=C(O)C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]ethanamine;oxalic acid?
The InChIKey is XCEBBQURHLJRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO3.C2H2O4/c1-2-28-22-10-7-20(8-11-22)16-27(17-21-5-3-4-6-23(21)26)14-13-19-9-12-24-25(15-19)30-18-29-24;3-1(4)2(5)6/h3-12,15H,2,13-14,16-18H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]ethanamine;oxalic acid?
2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]ethanamine;oxalic acid has a molecular weight of 497.52 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]ethanamine;oxalic acid is sourced from PubChem (CID 163327826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).