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

C29H33NO9 — CID 126477718

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid
SMILESCCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cc(OC)cc(OC)c2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C27H31NO5.C2H2O4/c1-4-31-23-8-5-21(6-9-23)17-28(18-22-13-24(29-2)16-25(14-22)30-3)12-11-20-7-10-26-27(15-20)33-19-32-26;3-1(4)2(5)6/h5-10,13-16H,4,11-12,17-19H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyUPLSMONINWEOEB-UHFFFAOYSA-N
MW539.58 g/mol
LogP4.23
Rot. Bonds11

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

2-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid (PubChem CID 126477718) has the molecular formula C29H33NO9 and a molecular weight of 539.58 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid
PubChem CID126477718
Molecular FormulaC29H33NO9
Molecular Weight539.58 g/mol
Exact Mass539.22
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid
SMILESCCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cc(OC)cc(OC)c2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C27H31NO5.C2H2O4/c1-4-31-23-8-5-21(6-9-23)17-28(18-22-13-24(29-2)16-25(14-22)30-3)12-11-20-7-10-26-27(15-20)33-19-32-26;3-1(4)2(5)6/h5-10,13-16H,4,11-12,17-19H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyUPLSMONINWEOEB-UHFFFAOYSA-N
XLogP4.23
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]ethanamine;oxalic acid
CID 163327826
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-[(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-[(3-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine
CID 2223068
1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol
CID 43818285
2-(1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)acetamide
CID 87044762
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
CID 42724435
2-(1,3-benzodioxol-5-yl)-N-[(2-ethoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)ethanamine
CID 1360347
N-[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-4-ethoxybenzamide
CID 92865458

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid (CID 126477718) is 2-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid is CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cc(OC)cc(OC)c2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid?
The InChIKey is UPLSMONINWEOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5.C2H2O4/c1-4-31-23-8-5-21(6-9-23)17-28(18-22-13-24(29-2)16-25(14-22)30-3)12-11-20-7-10-26-27(15-20)33-19-32-26;3-1(4)2(5)6/h5-10,13-16H,4,11-12,17-19H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid?
2-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid has a molecular weight of 539.58 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid is sourced from PubChem (CID 126477718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).