1-[4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-1-one;oxalic acid

C20H29NO8 — CID 2997656

IUPAC1-[4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-1-one;oxalic acid
SMILESCCC(=O)c1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H27NO4.C2H2O4/c1-4-18(21)15-5-7-17(8-6-15)22-12-16(20)11-19-9-13(2)23-14(3)10-19;3-1(4)2(5)6/h5-8,13-14,16,20H,4,9-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyBPPRJAVFPWZNES-UHFFFAOYSA-N
MW411.45 g/mol
LogP1.28
Rot. Bonds7

About 1-[4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-1-one;oxalic acid

1-[4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-1-one;oxalic acid (PubChem CID 2997656) has the molecular formula C20H29NO8 and a molecular weight of 411.45 g/mol. Its IUPAC name is 1-[4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-1-one;oxalic acid.

Molecular Properties

Compound Name1-[4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-1-one;oxalic acid
PubChem CID2997656
Molecular FormulaC20H29NO8
Molecular Weight411.45 g/mol
Exact Mass411.19
IUPAC Name1-[4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-1-one;oxalic acid
SMILESCCC(=O)c1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H27NO4.C2H2O4/c1-4-18(21)15-5-7-17(8-6-15)22-12-16(20)11-19-9-13(2)23-14(3)10-19;3-1(4)2(5)6/h5-8,13-14,16,20H,4,9-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyBPPRJAVFPWZNES-UHFFFAOYSA-N
XLogP1.28
TPSA133.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 1-[4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-1-one;oxalic acid?
The IUPAC name of 1-[4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-1-one;oxalic acid (CID 2997656) is 1-[4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-1-one;oxalic acid.
What is the SMILES notation for 1-[4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-1-one;oxalic acid?
The canonical SMILES for 1-[4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-1-one;oxalic acid is CCC(=O)c1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-1-one;oxalic acid?
The InChIKey is BPPRJAVFPWZNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4.C2H2O4/c1-4-18(21)15-5-7-17(8-6-15)22-12-16(20)11-19-9-13(2)23-14(3)10-19;3-1(4)2(5)6/h5-8,13-14,16,20H,4,9-12H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-1-one;oxalic acid?
1-[4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-1-one;oxalic acid has a molecular weight of 411.45 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-1-one;oxalic acid is sourced from PubChem (CID 2997656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).