2-(4-benzhydrylpiperazin-1-yl)-N-(2-methoxyethyl)acetamide;oxalic acid

C24H31N3O6 — CID 649238

IUPAC2-(4-benzhydrylpiperazin-1-yl)-N-(2-methoxyethyl)acetamide;oxalic acid
SMILESCOCCNC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H29N3O2.C2H2O4/c1-27-17-12-23-21(26)18-24-13-15-25(16-14-24)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20;3-1(4)2(5)6/h2-11,22H,12-18H2,1H3,(H,23,26);(H,3,4)(H,5,6)
InChIKeyPBKYSQPYYADQMG-UHFFFAOYSA-N
MW457.53 g/mol
LogP1.31
Rot. Bonds8

About 2-(4-benzhydrylpiperazin-1-yl)-N-(2-methoxyethyl)acetamide;oxalic acid

2-(4-benzhydrylpiperazin-1-yl)-N-(2-methoxyethyl)acetamide;oxalic acid (PubChem CID 649238) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-N-(2-methoxyethyl)acetamide;oxalic acid.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-N-(2-methoxyethyl)acetamide;oxalic acid
PubChem CID649238
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-N-(2-methoxyethyl)acetamide;oxalic acid
SMILESCOCCNC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H29N3O2.C2H2O4/c1-27-17-12-23-21(26)18-24-13-15-25(16-14-24)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20;3-1(4)2(5)6/h2-11,22H,12-18H2,1H3,(H,23,26);(H,3,4)(H,5,6)
InChIKeyPBKYSQPYYADQMG-UHFFFAOYSA-N
XLogP1.31
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-N-(2-methoxyethyl)acetamide;oxalic acid?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-(2-methoxyethyl)acetamide;oxalic acid (CID 649238) is 2-(4-benzhydrylpiperazin-1-yl)-N-(2-methoxyethyl)acetamide;oxalic acid.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-N-(2-methoxyethyl)acetamide;oxalic acid?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-N-(2-methoxyethyl)acetamide;oxalic acid is COCCNC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-N-(2-methoxyethyl)acetamide;oxalic acid?
The InChIKey is PBKYSQPYYADQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2.C2H2O4/c1-27-17-12-23-21(26)18-24-13-15-25(16-14-24)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20;3-1(4)2(5)6/h2-11,22H,12-18H2,1H3,(H,23,26);(H,3,4)(H,5,6).
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-N-(2-methoxyethyl)acetamide;oxalic acid?
2-(4-benzhydrylpiperazin-1-yl)-N-(2-methoxyethyl)acetamide;oxalic acid has a molecular weight of 457.53 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-N-(2-methoxyethyl)acetamide;oxalic acid is sourced from PubChem (CID 649238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).