2-(4-benzylpiperazin-1-yl)-N-(3,4-difluorophenyl)acetamide;oxalic acid

C21H23F2N3O5 — CID 24747119

IUPAC2-(4-benzylpiperazin-1-yl)-N-(3,4-difluorophenyl)acetamide;oxalic acid
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc(F)c(F)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H21F2N3O.C2H2O4/c20-17-7-6-16(12-18(17)21)22-19(25)14-24-10-8-23(9-11-24)13-15-4-2-1-3-5-15;3-1(4)2(5)6/h1-7,12H,8-11,13-14H2,(H,22,25);(H,3,4)(H,5,6)
InChIKeyXNRYKFAFLRGKCX-UHFFFAOYSA-N
MW435.43 g/mol
LogP1.88
Rot. Bonds5

About 2-(4-benzylpiperazin-1-yl)-N-(3,4-difluorophenyl)acetamide;oxalic acid

2-(4-benzylpiperazin-1-yl)-N-(3,4-difluorophenyl)acetamide;oxalic acid (PubChem CID 24747119) has the molecular formula C21H23F2N3O5 and a molecular weight of 435.43 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-(3,4-difluorophenyl)acetamide;oxalic acid.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-(3,4-difluorophenyl)acetamide;oxalic acid
PubChem CID24747119
Molecular FormulaC21H23F2N3O5
Molecular Weight435.43 g/mol
Exact Mass435.16
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-(3,4-difluorophenyl)acetamide;oxalic acid
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc(F)c(F)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H21F2N3O.C2H2O4/c20-17-7-6-16(12-18(17)21)22-19(25)14-24-10-8-23(9-11-24)13-15-4-2-1-3-5-15;3-1(4)2(5)6/h1-7,12H,8-11,13-14H2,(H,22,25);(H,3,4)(H,5,6)
InChIKeyXNRYKFAFLRGKCX-UHFFFAOYSA-N
XLogP1.88
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-benzylpiperazin-1-yl)-N-(3,4-difluorophenyl)acetamide;oxalic acid?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-(3,4-difluorophenyl)acetamide;oxalic acid (CID 24747119) is 2-(4-benzylpiperazin-1-yl)-N-(3,4-difluorophenyl)acetamide;oxalic acid.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-(3,4-difluorophenyl)acetamide;oxalic acid?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-(3,4-difluorophenyl)acetamide;oxalic acid is O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc(F)c(F)c1.O=C(O)C(=O)O.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-(3,4-difluorophenyl)acetamide;oxalic acid?
The InChIKey is XNRYKFAFLRGKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O.C2H2O4/c20-17-7-6-16(12-18(17)21)22-19(25)14-24-10-8-23(9-11-24)13-15-4-2-1-3-5-15;3-1(4)2(5)6/h1-7,12H,8-11,13-14H2,(H,22,25);(H,3,4)(H,5,6).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-(3,4-difluorophenyl)acetamide;oxalic acid?
2-(4-benzylpiperazin-1-yl)-N-(3,4-difluorophenyl)acetamide;oxalic acid has a molecular weight of 435.43 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-(3,4-difluorophenyl)acetamide;oxalic acid is sourced from PubChem (CID 24747119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).