methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate

C22H26N2O2 — CID 8544540

IUPACmethyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(C/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C22H26N2O2/c1-26-22(25)21-11-5-9-20(17-21)18-24-15-13-23(14-16-24)12-6-10-19-7-3-2-4-8-19/h2-11,17H,12-16,18H2,1H3/b10-6+
InChIKeyCGHOFWQXQVJEJE-UXBLZVDNSA-N
MW350.46 g/mol
LogP3.30
Rot. Bonds6

About methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate

methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate (PubChem CID 8544540) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate
PubChem CID8544540
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Namemethyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(C/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C22H26N2O2/c1-26-22(25)21-11-5-9-20(17-21)18-24-15-13-23(14-16-24)12-6-10-19-7-3-2-4-8-19/h2-11,17H,12-16,18H2,1H3/b10-6+
InChIKeyCGHOFWQXQVJEJE-UXBLZVDNSA-N
XLogP3.30
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327108
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
[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 38103557
methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 8721345
ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 78789966
methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate
CID 59382052
1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327107
[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6103975
methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate
CID 30410977
3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile
CID 23965850
oxalic acid;4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol
CID 163327121

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate (CID 8544540) is methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCN(C/C=C/c3ccccc3)CC2)c1.
What is the InChIKey of methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate?
The InChIKey is CGHOFWQXQVJEJE-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-26-22(25)21-11-5-9-20(17-21)18-24-15-13-23(14-16-24)12-6-10-19-7-3-2-4-8-19/h2-11,17H,12-16,18H2,1H3/b10-6+.
What are the key properties of methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate?
methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate has a molecular weight of 350.46 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 8544540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).