methyl 4-[[4-[(4-methoxycarbonylphenyl)diazenyl]-3-methylpiperazin-1-yl]diazenyl]benzoate

C21H24N6O4 — CID 102083505

IUPACmethyl 4-[[4-[(4-methoxycarbonylphenyl)diazenyl]-3-methylpiperazin-1-yl]diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/N2CCN(/N=N/c3ccc(C(=O)OC)cc3)C(C)C2)cc1
InChIInChI=1S/C21H24N6O4/c1-15-14-26(24-22-18-8-4-16(5-9-18)20(28)30-2)12-13-27(15)25-23-19-10-6-17(7-11-19)21(29)31-3/h4-11,15H,12-14H2,1-3H3/b24-22+,25-23+
InChIKeyCMQUKXGUHQNVKV-BQASJOSNSA-N
MW424.46 g/mol
LogP3.96
Rot. Bonds6

About methyl 4-[[4-[(4-methoxycarbonylphenyl)diazenyl]-3-methylpiperazin-1-yl]diazenyl]benzoate

methyl 4-[[4-[(4-methoxycarbonylphenyl)diazenyl]-3-methylpiperazin-1-yl]diazenyl]benzoate (PubChem CID 102083505) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is methyl 4-[[4-[(4-methoxycarbonylphenyl)diazenyl]-3-methylpiperazin-1-yl]diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(4-methoxycarbonylphenyl)diazenyl]-3-methylpiperazin-1-yl]diazenyl]benzoate
PubChem CID102083505
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Namemethyl 4-[[4-[(4-methoxycarbonylphenyl)diazenyl]-3-methylpiperazin-1-yl]diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/N2CCN(/N=N/c3ccc(C(=O)OC)cc3)C(C)C2)cc1
InChIInChI=1S/C21H24N6O4/c1-15-14-26(24-22-18-8-4-16(5-9-18)20(28)30-2)12-13-27(15)25-23-19-10-6-17(7-11-19)21(29)31-3/h4-11,15H,12-14H2,1-3H3/b24-22+,25-23+
InChIKeyCMQUKXGUHQNVKV-BQASJOSNSA-N
XLogP3.96
TPSA108.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[(4-methoxycarbonylphenyl)diazenyl]-3-methylpiperazin-1-yl]diazenyl]benzoate with MolForge

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Related Compounds

methyl 4-[[4-(4-acetylphenyl)piperazin-1-yl]diazenyl]benzoate
CID 71258470
4-(4-methoxycarbonylphenyl)-3-methylpiperazine-1-carboxylic acid
CID 175133649
methyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate
CID 51104012
(4-methoxycarbonylphenyl) 4-[(4-pyrrolidin-1-ylphenyl)diazenyl]benzoate
CID 145155722
ethyl 4-[[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]diazenyl]benzoate
CID 1493648
methyl 4-(sulfinylamino)benzoate
CID 13212869
(2,5-dioxopyrrolidin-1-yl) 4-(pyrrolidin-1-yldiazenyl)benzoate
CID 10805345
[2-[(4-methoxycarbonylphenyl)diazenyl]phenyl]boronic acid
CID 153366084
[4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride
CID 86695989
methyl 4-(dichloromethylideneamino)benzoate
CID 86178870
methyl 4-(2,3,4-trimethylpiperidin-1-yl)benzoate
CID 58023130
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(4-methoxycarbonylphenyl)diazenyl]-3-methylpiperazin-1-yl]diazenyl]benzoate?
The IUPAC name of methyl 4-[[4-[(4-methoxycarbonylphenyl)diazenyl]-3-methylpiperazin-1-yl]diazenyl]benzoate (CID 102083505) is methyl 4-[[4-[(4-methoxycarbonylphenyl)diazenyl]-3-methylpiperazin-1-yl]diazenyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(4-methoxycarbonylphenyl)diazenyl]-3-methylpiperazin-1-yl]diazenyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(4-methoxycarbonylphenyl)diazenyl]-3-methylpiperazin-1-yl]diazenyl]benzoate is COC(=O)c1ccc(/N=N/N2CCN(/N=N/c3ccc(C(=O)OC)cc3)C(C)C2)cc1.
What is the InChIKey of methyl 4-[[4-[(4-methoxycarbonylphenyl)diazenyl]-3-methylpiperazin-1-yl]diazenyl]benzoate?
The InChIKey is CMQUKXGUHQNVKV-BQASJOSNSA-N. The full InChI is InChI=1S/C21H24N6O4/c1-15-14-26(24-22-18-8-4-16(5-9-18)20(28)30-2)12-13-27(15)25-23-19-10-6-17(7-11-19)21(29)31-3/h4-11,15H,12-14H2,1-3H3/b24-22+,25-23+.
What are the key properties of methyl 4-[[4-[(4-methoxycarbonylphenyl)diazenyl]-3-methylpiperazin-1-yl]diazenyl]benzoate?
methyl 4-[[4-[(4-methoxycarbonylphenyl)diazenyl]-3-methylpiperazin-1-yl]diazenyl]benzoate has a molecular weight of 424.46 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(4-methoxycarbonylphenyl)diazenyl]-3-methylpiperazin-1-yl]diazenyl]benzoate is sourced from PubChem (CID 102083505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).