2-(4-benzhydrylpiperazin-1-yl)-1-morpholin-4-ylethanone;oxalic acid

C25H31N3O6 — CID 644490

IUPAC2-(4-benzhydrylpiperazin-1-yl)-1-morpholin-4-ylethanone;oxalic acid
SMILESO=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N1CCOCC1.O=C(O)C(=O)O
InChIInChI=1S/C23H29N3O2.C2H2O4/c27-22(25-15-17-28-18-16-25)19-24-11-13-26(14-12-24)23(20-7-3-1-4-8-20)21-9-5-2-6-10-21;3-1(4)2(5)6/h1-10,23H,11-19H2;(H,3,4)(H,5,6)
InChIKeyJEBSSHZXLOGVNW-UHFFFAOYSA-N
MW469.54 g/mol
LogP1.41
Rot. Bonds5

About 2-(4-benzhydrylpiperazin-1-yl)-1-morpholin-4-ylethanone;oxalic acid

2-(4-benzhydrylpiperazin-1-yl)-1-morpholin-4-ylethanone;oxalic acid (PubChem CID 644490) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-1-morpholin-4-ylethanone;oxalic acid.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-1-morpholin-4-ylethanone;oxalic acid
PubChem CID644490
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-1-morpholin-4-ylethanone;oxalic acid
SMILESO=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N1CCOCC1.O=C(O)C(=O)O
InChIInChI=1S/C23H29N3O2.C2H2O4/c27-22(25-15-17-28-18-16-25)19-24-11-13-26(14-12-24)23(20-7-3-1-4-8-20)21-9-5-2-6-10-21;3-1(4)2(5)6/h1-10,23H,11-19H2;(H,3,4)(H,5,6)
InChIKeyJEBSSHZXLOGVNW-UHFFFAOYSA-N
XLogP1.41
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-(4-benzhydrylpiperazin-1-yl)-1-morpholin-4-ylethanone;oxalic acid?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-1-morpholin-4-ylethanone;oxalic acid (CID 644490) is 2-(4-benzhydrylpiperazin-1-yl)-1-morpholin-4-ylethanone;oxalic acid.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-1-morpholin-4-ylethanone;oxalic acid?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-1-morpholin-4-ylethanone;oxalic acid is O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N1CCOCC1.O=C(O)C(=O)O.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-1-morpholin-4-ylethanone;oxalic acid?
The InChIKey is JEBSSHZXLOGVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2.C2H2O4/c27-22(25-15-17-28-18-16-25)19-24-11-13-26(14-12-24)23(20-7-3-1-4-8-20)21-9-5-2-6-10-21;3-1(4)2(5)6/h1-10,23H,11-19H2;(H,3,4)(H,5,6).
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-1-morpholin-4-ylethanone;oxalic acid?
2-(4-benzhydrylpiperazin-1-yl)-1-morpholin-4-ylethanone;oxalic acid has a molecular weight of 469.54 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-1-morpholin-4-ylethanone;oxalic acid is sourced from PubChem (CID 644490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).