1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenylethanone;oxalic acid

C22H28N2O5 — CID 2880117

IUPAC1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenylethanone;oxalic acid
SMILESO=C(Cc1ccccc1)N1CCN(CC2CC3C=CC2C3)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H26N2O.C2H2O4/c23-20(14-16-4-2-1-3-5-16)22-10-8-21(9-11-22)15-19-13-17-6-7-18(19)12-17;3-1(4)2(5)6/h1-7,17-19H,8-15H2;(H,3,4)(H,5,6)
InChIKeyKRHSLURWCJTNNI-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.74
Rot. Bonds4

About 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenylethanone;oxalic acid

1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenylethanone;oxalic acid (PubChem CID 2880117) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenylethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenylethanone;oxalic acid
PubChem CID2880117
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenylethanone;oxalic acid
SMILESO=C(Cc1ccccc1)N1CCN(CC2CC3C=CC2C3)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H26N2O.C2H2O4/c23-20(14-16-4-2-1-3-5-16)22-10-8-21(9-11-22)15-19-13-17-6-7-18(19)12-17;3-1(4)2(5)6/h1-7,17-19H,8-15H2;(H,3,4)(H,5,6)
InChIKeyKRHSLURWCJTNNI-UHFFFAOYSA-N
XLogP1.74
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenylethanone;oxalic acid?
The IUPAC name of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenylethanone;oxalic acid (CID 2880117) is 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenylethanone;oxalic acid.
What is the SMILES notation for 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenylethanone;oxalic acid?
The canonical SMILES for 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenylethanone;oxalic acid is O=C(Cc1ccccc1)N1CCN(CC2CC3C=CC2C3)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenylethanone;oxalic acid?
The InChIKey is KRHSLURWCJTNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O.C2H2O4/c23-20(14-16-4-2-1-3-5-16)22-10-8-21(9-11-22)15-19-13-17-6-7-18(19)12-17;3-1(4)2(5)6/h1-7,17-19H,8-15H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenylethanone;oxalic acid?
1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenylethanone;oxalic acid has a molecular weight of 400.48 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenylethanone;oxalic acid is sourced from PubChem (CID 2880117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).