methyl 4-[[4-(4-acetylphenyl)piperazin-1-yl]diazenyl]benzoate

C20H22N4O3 — CID 71258470

IUPACmethyl 4-[[4-(4-acetylphenyl)piperazin-1-yl]diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1
InChIInChI=1S/C20H22N4O3/c1-15(25)16-5-9-19(10-6-16)23-11-13-24(14-12-23)22-21-18-7-3-17(4-8-18)20(26)27-2/h3-10H,11-14H2,1-2H3/b22-21+
InChIKeyCVVKVWSICOXVPT-QURGRASLSA-N
MW366.42 g/mol
LogP3.50
Rot. Bonds5

About methyl 4-[[4-(4-acetylphenyl)piperazin-1-yl]diazenyl]benzoate

methyl 4-[[4-(4-acetylphenyl)piperazin-1-yl]diazenyl]benzoate (PubChem CID 71258470) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 4-[[4-(4-acetylphenyl)piperazin-1-yl]diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-acetylphenyl)piperazin-1-yl]diazenyl]benzoate
PubChem CID71258470
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Namemethyl 4-[[4-(4-acetylphenyl)piperazin-1-yl]diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1
InChIInChI=1S/C20H22N4O3/c1-15(25)16-5-9-19(10-6-16)23-11-13-24(14-12-23)22-21-18-7-3-17(4-8-18)20(26)27-2/h3-10H,11-14H2,1-2H3/b22-21+
InChIKeyCVVKVWSICOXVPT-QURGRASLSA-N
XLogP3.50
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(4-methoxycarbonylphenyl) 4-[(4-pyrrolidin-1-ylphenyl)diazenyl]benzoate
CID 145155722
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
methyl 4-[[4-[(4-methoxycarbonylphenyl)diazenyl]-3-methylpiperazin-1-yl]diazenyl]benzoate
CID 102083505
(4-methylphenyl)-[4-(4-methylphenyl)piperazin-1-yl]diazene
CID 123256247
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate
CID 139203232
methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate
CID 134069467
methyl 4-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]benzoate
CID 163551722
ethane;1-(4-piperazin-1-ylphenyl)ethanone
CID 142085748
methyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate
CID 70761890
methyl 4-[4-[2-(4-hydroxyphenyl)acetyl]piperazin-1-yl]benzoate
CID 70711272
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-acetylphenyl)piperazin-1-yl]diazenyl]benzoate?
The IUPAC name of methyl 4-[[4-(4-acetylphenyl)piperazin-1-yl]diazenyl]benzoate (CID 71258470) is methyl 4-[[4-(4-acetylphenyl)piperazin-1-yl]diazenyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-acetylphenyl)piperazin-1-yl]diazenyl]benzoate?
The canonical SMILES for methyl 4-[[4-(4-acetylphenyl)piperazin-1-yl]diazenyl]benzoate is COC(=O)c1ccc(/N=N/N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-(4-acetylphenyl)piperazin-1-yl]diazenyl]benzoate?
The InChIKey is CVVKVWSICOXVPT-QURGRASLSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-15(25)16-5-9-19(10-6-16)23-11-13-24(14-12-23)22-21-18-7-3-17(4-8-18)20(26)27-2/h3-10H,11-14H2,1-2H3/b22-21+.
What are the key properties of methyl 4-[[4-(4-acetylphenyl)piperazin-1-yl]diazenyl]benzoate?
methyl 4-[[4-(4-acetylphenyl)piperazin-1-yl]diazenyl]benzoate has a molecular weight of 366.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-acetylphenyl)piperazin-1-yl]diazenyl]benzoate is sourced from PubChem (CID 71258470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).