methyl 4-[2-[2-(benzylamino)ethoxy]ethoxy]benzoate;oxalic acid

C21H25NO8 — CID 2935639

IUPACmethyl 4-[2-[2-(benzylamino)ethoxy]ethoxy]benzoate;oxalic acid
SMILESCOC(=O)c1ccc(OCCOCCNCc2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H23NO4.C2H2O4/c1-22-19(21)17-7-9-18(10-8-17)24-14-13-23-12-11-20-15-16-5-3-2-4-6-16;3-1(4)2(5)6/h2-10,20H,11-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyDDGZLSUMPIYSFB-UHFFFAOYSA-N
MW419.43 g/mol
LogP1.81
Rot. Bonds10

About methyl 4-[2-[2-(benzylamino)ethoxy]ethoxy]benzoate;oxalic acid

methyl 4-[2-[2-(benzylamino)ethoxy]ethoxy]benzoate;oxalic acid (PubChem CID 2935639) has the molecular formula C21H25NO8 and a molecular weight of 419.43 g/mol. Its IUPAC name is methyl 4-[2-[2-(benzylamino)ethoxy]ethoxy]benzoate;oxalic acid.

Molecular Properties

Compound Namemethyl 4-[2-[2-(benzylamino)ethoxy]ethoxy]benzoate;oxalic acid
PubChem CID2935639
Molecular FormulaC21H25NO8
Molecular Weight419.43 g/mol
Exact Mass419.16
IUPAC Namemethyl 4-[2-[2-(benzylamino)ethoxy]ethoxy]benzoate;oxalic acid
SMILESCOC(=O)c1ccc(OCCOCCNCc2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H23NO4.C2H2O4/c1-22-19(21)17-7-9-18(10-8-17)24-14-13-23-12-11-20-15-16-5-3-2-4-6-16;3-1(4)2(5)6/h2-10,20H,11-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyDDGZLSUMPIYSFB-UHFFFAOYSA-N
XLogP1.81
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[2-(2-ethoxyphenoxy)ethoxy]ethanamine;oxalic acid
CID 2922259
N-benzyl-2-(4-tert-butylphenoxy)ethanamine;oxalic acid
CID 2934321
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
methyl 4-[2-[3-[(2-phenylhydrazinyl)methyl]phenoxy]ethoxy]benzoate
CID 169386933
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381
methyl 4-[(2-but-3-enoxyethylamino)methyl]benzoate
CID 103923899
N-[2-[2-(4-fluorophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid
CID 2869912
N-benzyl-2-[2-(2-butoxyethoxy)ethoxy]ethanamine
CID 104561301
methyl 4-[2-(fluoroamino)ethoxy]benzoate
CID 143872134
methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 177055235
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(benzylamino)ethoxy]ethoxy]benzoate;oxalic acid?
The IUPAC name of methyl 4-[2-[2-(benzylamino)ethoxy]ethoxy]benzoate;oxalic acid (CID 2935639) is methyl 4-[2-[2-(benzylamino)ethoxy]ethoxy]benzoate;oxalic acid.
What is the SMILES notation for methyl 4-[2-[2-(benzylamino)ethoxy]ethoxy]benzoate;oxalic acid?
The canonical SMILES for methyl 4-[2-[2-(benzylamino)ethoxy]ethoxy]benzoate;oxalic acid is COC(=O)c1ccc(OCCOCCNCc2ccccc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of methyl 4-[2-[2-(benzylamino)ethoxy]ethoxy]benzoate;oxalic acid?
The InChIKey is DDGZLSUMPIYSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4.C2H2O4/c1-22-19(21)17-7-9-18(10-8-17)24-14-13-23-12-11-20-15-16-5-3-2-4-6-16;3-1(4)2(5)6/h2-10,20H,11-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of methyl 4-[2-[2-(benzylamino)ethoxy]ethoxy]benzoate;oxalic acid?
methyl 4-[2-[2-(benzylamino)ethoxy]ethoxy]benzoate;oxalic acid has a molecular weight of 419.43 g/mol, XLogP of 1.81, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(benzylamino)ethoxy]ethoxy]benzoate;oxalic acid is sourced from PubChem (CID 2935639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).