1-benzyl-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid

C21H28N2O4 — CID 11948878

IUPAC1-benzyl-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid
SMILESC1=CC2CC1CC2CN1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H26N2.C2H2O4/c1-2-4-16(5-3-1)14-20-8-10-21(11-9-20)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)
InChIKeyMGAKIBHAUDMKIU-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.17
Rot. Bonds4

About 1-benzyl-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid

1-benzyl-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid (PubChem CID 11948878) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-benzyl-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-benzyl-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid
PubChem CID11948878
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-benzyl-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid
SMILESC1=CC2CC1CC2CN1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H26N2.C2H2O4/c1-2-4-16(5-3-1)14-20-8-10-21(11-9-20)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)
InChIKeyMGAKIBHAUDMKIU-UHFFFAOYSA-N
XLogP2.17
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.17
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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Related Compounds

1-Benzyl-4-(2-phenylpropyl)piperazine;oxalic acid
CID 23724195
1-(2-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948901
1-[(2-Fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 16195106
1-(4-Bicyclo[2.2.1]hept-5-en-2-ylmethyl-piperazin-1-yl)-2-phenyl-ethanone
CID 2880117
oxalic acid;1-[(E)-3-phenylprop-2-enyl]-4-(2-phenylpropyl)piperazine
CID 23724167
1-Benzhydryl-4-benzylpiperazine;oxalic acid
CID 23724260
N-benzyl-1-cyclopentyl-N-(2-phenylethyl)-4-piperidinamine oxalate
CID 2911426
1-Benzyl-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 16189256
1-(3-Methylbenzyl)-4-(3-phenylpropyl)piperazine oxalate
CID 2879915
1,4-Bis[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17367203
1-Cyclopentyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17366787
1-Cyclohexyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17366788

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid?
The IUPAC name of 1-benzyl-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid (CID 11948878) is 1-benzyl-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid.
What is the SMILES notation for 1-benzyl-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid?
The canonical SMILES for 1-benzyl-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid is C1=CC2CC1CC2CN1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-benzyl-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid?
The InChIKey is MGAKIBHAUDMKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2.C2H2O4/c1-2-4-16(5-3-1)14-20-8-10-21(11-9-20)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-benzyl-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid?
1-benzyl-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid has a molecular weight of 372.47 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid is sourced from PubChem (CID 11948878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).