bis[2-benzyl-3-(2-methoxyphenoxy)-1-(methylamino)propyl] oxalate

C38H44N2O8 — CID 70390178

IUPACbis[2-benzyl-3-(2-methoxyphenoxy)-1-(methylamino)propyl] oxalate
SMILESCNC(OC(=O)C(=O)OC(NC)C(COc1ccccc1OC)Cc1ccccc1)C(COc1ccccc1OC)Cc1ccccc1
InChIInChI=1S/C38H44N2O8/c1-39-35(29(23-27-15-7-5-8-16-27)25-45-33-21-13-11-19-31(33)43-3)47-37(41)38(42)48-36(40-2)30(24-28-17-9-6-10-18-28)26-46-34-22-14-12-20-32(34)44-4/h5-22,29-30,35-36,39-40H,23-26H2,1-4H3
InChIKeyICTBOJFPKXGICE-UHFFFAOYSA-N
MW656.78 g/mol
LogP5.06
Rot. Bonds18

About bis[2-benzyl-3-(2-methoxyphenoxy)-1-(methylamino)propyl] oxalate

bis[2-benzyl-3-(2-methoxyphenoxy)-1-(methylamino)propyl] oxalate (PubChem CID 70390178) has the molecular formula C38H44N2O8 and a molecular weight of 656.78 g/mol. Its IUPAC name is bis[2-benzyl-3-(2-methoxyphenoxy)-1-(methylamino)propyl] oxalate.

Molecular Properties

Compound Namebis[2-benzyl-3-(2-methoxyphenoxy)-1-(methylamino)propyl] oxalate
PubChem CID70390178
Molecular FormulaC38H44N2O8
Molecular Weight656.78 g/mol
Exact Mass656.31
IUPAC Namebis[2-benzyl-3-(2-methoxyphenoxy)-1-(methylamino)propyl] oxalate
SMILESCNC(OC(=O)C(=O)OC(NC)C(COc1ccccc1OC)Cc1ccccc1)C(COc1ccccc1OC)Cc1ccccc1
InChIInChI=1S/C38H44N2O8/c1-39-35(29(23-27-15-7-5-8-16-27)25-45-33-21-13-11-19-31(33)43-3)47-37(41)38(42)48-36(40-2)30(24-28-17-9-6-10-18-28)26-46-34-22-14-12-20-32(34)44-4/h5-22,29-30,35-36,39-40H,23-26H2,1-4H3
InChIKeyICTBOJFPKXGICE-UHFFFAOYSA-N
XLogP5.06
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-3-(2-methoxyphenoxy)-N-methylpropan-1-amine;oxalic acid
CID 21243396
3-(2-methoxyphenoxy)-2-methylpropanoic acid
CID 43537701
methyl 2-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177933
3-(2-methoxyphenoxy)-2-(2-methoxyphenyl)propanoic acid
CID 117244346
[(2S)-1,2-dihydroxy-3-(2-methoxyphenoxy)propyl]carbamic acid
CID 165430264
2-acetamido-3-(2-methoxyphenoxy)propanoic acid
CID 65443160
4-(2-methoxyphenoxy)-3-(propylamino)butan-1-ol
CID 64899284
1-(1,2-diphenylethyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 55589771
2-methoxycarbonyl-4-(2-methoxyphenoxy)butanoic acid
CID 103973316
methyl 2-acetamido-3-(2-methoxyphenoxy)propanoate
CID 65442964
N-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]propanamide
CID 95397556
1-(2-methoxyphenoxy)propan-2-ol
CID 22036327

Frequently Asked Questions

What is the IUPAC name of bis[2-benzyl-3-(2-methoxyphenoxy)-1-(methylamino)propyl] oxalate?
The IUPAC name of bis[2-benzyl-3-(2-methoxyphenoxy)-1-(methylamino)propyl] oxalate (CID 70390178) is bis[2-benzyl-3-(2-methoxyphenoxy)-1-(methylamino)propyl] oxalate.
What is the SMILES notation for bis[2-benzyl-3-(2-methoxyphenoxy)-1-(methylamino)propyl] oxalate?
The canonical SMILES for bis[2-benzyl-3-(2-methoxyphenoxy)-1-(methylamino)propyl] oxalate is CNC(OC(=O)C(=O)OC(NC)C(COc1ccccc1OC)Cc1ccccc1)C(COc1ccccc1OC)Cc1ccccc1.
What is the InChIKey of bis[2-benzyl-3-(2-methoxyphenoxy)-1-(methylamino)propyl] oxalate?
The InChIKey is ICTBOJFPKXGICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N2O8/c1-39-35(29(23-27-15-7-5-8-16-27)25-45-33-21-13-11-19-31(33)43-3)47-37(41)38(42)48-36(40-2)30(24-28-17-9-6-10-18-28)26-46-34-22-14-12-20-32(34)44-4/h5-22,29-30,35-36,39-40H,23-26H2,1-4H3.
What are the key properties of bis[2-benzyl-3-(2-methoxyphenoxy)-1-(methylamino)propyl] oxalate?
bis[2-benzyl-3-(2-methoxyphenoxy)-1-(methylamino)propyl] oxalate has a molecular weight of 656.78 g/mol, XLogP of 5.06, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-benzyl-3-(2-methoxyphenoxy)-1-(methylamino)propyl] oxalate is sourced from PubChem (CID 70390178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).