N-benzyl-2-(4-ethoxyphenoxy)-N-methylethanamine;oxalic acid

C20H25NO6 — CID 2935436

IUPACN-benzyl-2-(4-ethoxyphenoxy)-N-methylethanamine;oxalic acid
SMILESCCOc1ccc(OCCN(C)Cc2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H23NO2.C2H2O4/c1-3-20-17-9-11-18(12-10-17)21-14-13-19(2)15-16-7-5-4-6-8-16;3-1(4)2(5)6/h4-12H,3,13-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVGXXDYSALSYRFF-UHFFFAOYSA-N
MW375.42 g/mol
LogP2.75
Rot. Bonds8

About N-benzyl-2-(4-ethoxyphenoxy)-N-methylethanamine;oxalic acid

N-benzyl-2-(4-ethoxyphenoxy)-N-methylethanamine;oxalic acid (PubChem CID 2935436) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is N-benzyl-2-(4-ethoxyphenoxy)-N-methylethanamine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-2-(4-ethoxyphenoxy)-N-methylethanamine;oxalic acid
PubChem CID2935436
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC NameN-benzyl-2-(4-ethoxyphenoxy)-N-methylethanamine;oxalic acid
SMILESCCOc1ccc(OCCN(C)Cc2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H23NO2.C2H2O4/c1-3-20-17-9-11-18(12-10-17)21-14-13-19(2)15-16-7-5-4-6-8-16;3-1(4)2(5)6/h4-12H,3,13-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVGXXDYSALSYRFF-UHFFFAOYSA-N
XLogP2.75
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-ethoxyphenoxy)-N-methylethanamine;oxalic acid?
The IUPAC name of N-benzyl-2-(4-ethoxyphenoxy)-N-methylethanamine;oxalic acid (CID 2935436) is N-benzyl-2-(4-ethoxyphenoxy)-N-methylethanamine;oxalic acid.
What is the SMILES notation for N-benzyl-2-(4-ethoxyphenoxy)-N-methylethanamine;oxalic acid?
The canonical SMILES for N-benzyl-2-(4-ethoxyphenoxy)-N-methylethanamine;oxalic acid is CCOc1ccc(OCCN(C)Cc2ccccc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-2-(4-ethoxyphenoxy)-N-methylethanamine;oxalic acid?
The InChIKey is VGXXDYSALSYRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2.C2H2O4/c1-3-20-17-9-11-18(12-10-17)21-14-13-19(2)15-16-7-5-4-6-8-16;3-1(4)2(5)6/h4-12H,3,13-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-2-(4-ethoxyphenoxy)-N-methylethanamine;oxalic acid?
N-benzyl-2-(4-ethoxyphenoxy)-N-methylethanamine;oxalic acid has a molecular weight of 375.42 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-ethoxyphenoxy)-N-methylethanamine;oxalic acid is sourced from PubChem (CID 2935436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).