2-ethoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol;oxalic acid

C24H30N2O6 — CID 171151229

IUPAC2-ethoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol;oxalic acid
SMILESCCOc1cc(CN2CCN(CC=Cc3ccccc3)CC2)ccc1O.O=C(O)C(=O)O
InChIInChI=1S/C22H28N2O2.C2H2O4/c1-2-26-22-17-20(10-11-21(22)25)18-24-15-13-23(14-16-24)12-6-9-19-7-4-3-5-8-19;3-1(4)2(5)6/h3-11,17,25H,2,12-16,18H2,1H3;(H,3,4)(H,5,6)
InChIKeyZMFLWVHAPVCDEG-UHFFFAOYSA-N
MW442.51 g/mol
LogP2.78
Rot. Bonds7

About 2-ethoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol;oxalic acid

2-ethoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol;oxalic acid (PubChem CID 171151229) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-ethoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol;oxalic acid.

Molecular Properties

Compound Name2-ethoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol;oxalic acid
PubChem CID171151229
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name2-ethoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol;oxalic acid
SMILESCCOc1cc(CN2CCN(CC=Cc3ccccc3)CC2)ccc1O.O=C(O)C(=O)O
InChIInChI=1S/C22H28N2O2.C2H2O4/c1-2-26-22-17-20(10-11-21(22)25)18-24-15-13-23(14-16-24)12-6-9-19-7-4-3-5-8-19;3-1(4)2(5)6/h3-11,17,25H,2,12-16,18H2,1H3;(H,3,4)(H,5,6)
InChIKeyZMFLWVHAPVCDEG-UHFFFAOYSA-N
XLogP2.78
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 163327109
oxalic acid;4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol
CID 163327121
1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
CID 171151283
1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327108
1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327107
(3,4-diethoxyphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 45109399
N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 17388879
N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid
CID 126467965
4-[(4-benzylpiperidin-1-yl)methyl]-2-ethoxyphenol
CID 3441291
2-[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]acetic acid
CID 28701059
methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate
CID 8544540
2-ethoxy-4-(piperazin-1-ylmethyl)phenol
CID 54914762

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol;oxalic acid?
The IUPAC name of 2-ethoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol;oxalic acid (CID 171151229) is 2-ethoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol;oxalic acid.
What is the SMILES notation for 2-ethoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol;oxalic acid?
The canonical SMILES for 2-ethoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol;oxalic acid is CCOc1cc(CN2CCN(CC=Cc3ccccc3)CC2)ccc1O.O=C(O)C(=O)O.
What is the InChIKey of 2-ethoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol;oxalic acid?
The InChIKey is ZMFLWVHAPVCDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2.C2H2O4/c1-2-26-22-17-20(10-11-21(22)25)18-24-15-13-23(14-16-24)12-6-9-19-7-4-3-5-8-19;3-1(4)2(5)6/h3-11,17,25H,2,12-16,18H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-ethoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol;oxalic acid?
2-ethoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol;oxalic acid has a molecular weight of 442.51 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol;oxalic acid is sourced from PubChem (CID 171151229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).