1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid

C23H28N2O4 — CID 163327108

IUPAC1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
SMILESCc1cccc(CN2CCN(C/C=C/c3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H26N2.C2H2O4/c1-19-7-5-10-21(17-19)18-23-15-13-22(14-16-23)12-6-11-20-8-3-2-4-9-20;3-1(4)2(5)6/h2-11,17H,12-16,18H2,1H3;(H,3,4)(H,5,6)/b11-6+;
InChIKeyKINFAUINISYHBF-ICSBZGNSSA-N
MW396.49 g/mol
LogP2.98
Rot. Bonds5

About 1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid

1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid (PubChem CID 163327108) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
PubChem CID163327108
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
SMILESCc1cccc(CN2CCN(C/C=C/c3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H26N2.C2H2O4/c1-19-7-5-10-21(17-19)18-23-15-13-22(14-16-23)12-6-11-20-8-3-2-4-9-20;3-1(4)2(5)6/h2-11,17H,12-16,18H2,1H3;(H,3,4)(H,5,6)/b11-6+;
InChIKeyKINFAUINISYHBF-ICSBZGNSSA-N
XLogP2.98
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1376911
1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
CID 171151283
1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327107
methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate
CID 8544540
oxalic acid;4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol
CID 163327121
N-[(3-methylphenyl)methyl]-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 108945570
2-ethoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol;oxalic acid
CID 171151229
2-ethoxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 163327109
3-[(3-methylphenyl)methyl]-4-oxo-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butanoic acid
CID 6734987
3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile
CID 23965850
[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 38103557
1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
CID 17366774

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid?
The IUPAC name of 1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid (CID 163327108) is 1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid is Cc1cccc(CN2CCN(C/C=C/c3ccccc3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid?
The InChIKey is KINFAUINISYHBF-ICSBZGNSSA-N. The full InChI is InChI=1S/C21H26N2.C2H2O4/c1-19-7-5-10-21(17-19)18-23-15-13-22(14-16-23)12-6-11-20-8-3-2-4-9-20;3-1(4)2(5)6/h2-11,17H,12-16,18H2,1H3;(H,3,4)(H,5,6)/b11-6+;.
What are the key properties of 1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid?
1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid has a molecular weight of 396.49 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid is sourced from PubChem (CID 163327108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).