1-benzyl-4-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]piperazine;oxalic acid

C27H36N2O6 — CID 2977131

IUPAC1-benzyl-4-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]piperazine;oxalic acid
SMILESCC=Cc1ccc(OCCCCN2CCN(Cc3ccccc3)CC2)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C25H34N2O2.C2H2O4/c1-3-9-22-12-13-24(25(20-22)28-2)29-19-8-7-14-26-15-17-27(18-16-26)21-23-10-5-4-6-11-23;3-1(4)2(5)6/h3-6,9-13,20H,7-8,14-19,21H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLPIYABSNERNXEY-UHFFFAOYSA-N
MW484.59 g/mol
LogP3.86
Rot. Bonds10

About 1-benzyl-4-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]piperazine;oxalic acid

1-benzyl-4-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]piperazine;oxalic acid (PubChem CID 2977131) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is 1-benzyl-4-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-benzyl-4-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]piperazine;oxalic acid
PubChem CID2977131
Molecular FormulaC27H36N2O6
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Name1-benzyl-4-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]piperazine;oxalic acid
SMILESCC=Cc1ccc(OCCCCN2CCN(Cc3ccccc3)CC2)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C25H34N2O2.C2H2O4/c1-3-9-22-12-13-24(25(20-22)28-2)29-19-8-7-14-26-15-17-27(18-16-26)21-23-10-5-4-6-11-23;3-1(4)2(5)6/h3-6,9-13,20H,7-8,14-19,21H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLPIYABSNERNXEY-UHFFFAOYSA-N
XLogP3.86
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethyl]piperazine
CID 2232243
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
1-[3-(2-methoxy-4-prop-1-enylphenoxy)propyl]benzimidazole;oxalic acid
CID 2966036
(1E,6E)-4,4-dibenzyl-1,7-bis[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 71764534
N-benzyl-4-(2-methoxy-4-prop-1-enylphenoxy)-N-methylbutan-1-amine
CID 2934924
1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone
CID 18925
oxalic acid;1-(3-phenylpropyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 90483761
4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
CID 17463724
4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethyl]morpholine
CID 58923296
3-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]-5,5-diphenylimidazolidine-2,4-dione
CID 2965830
1-benzyl-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]piperazine
CID 2977166
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]piperazine;oxalic acid?
The IUPAC name of 1-benzyl-4-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]piperazine;oxalic acid (CID 2977131) is 1-benzyl-4-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]piperazine;oxalic acid.
What is the SMILES notation for 1-benzyl-4-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]piperazine;oxalic acid?
The canonical SMILES for 1-benzyl-4-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]piperazine;oxalic acid is CC=Cc1ccc(OCCCCN2CCN(Cc3ccccc3)CC2)c(OC)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-benzyl-4-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]piperazine;oxalic acid?
The InChIKey is LPIYABSNERNXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2.C2H2O4/c1-3-9-22-12-13-24(25(20-22)28-2)29-19-8-7-14-26-15-17-27(18-16-26)21-23-10-5-4-6-11-23;3-1(4)2(5)6/h3-6,9-13,20H,7-8,14-19,21H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-benzyl-4-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]piperazine;oxalic acid?
1-benzyl-4-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]piperazine;oxalic acid has a molecular weight of 484.59 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]piperazine;oxalic acid is sourced from PubChem (CID 2977131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).