tert-butyl 2-[[2-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]acetate

C21H26N4O3 — CID 58979915

IUPACtert-butyl 2-[[2-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]acetate
SMILESCN(C)c1ccc(/N=N/c2ccccc2C(=O)NCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H26N4O3/c1-21(2,3)28-19(26)14-22-20(27)17-8-6-7-9-18(17)24-23-15-10-12-16(13-11-15)25(4)5/h6-13H,14H2,1-5H3,(H,22,27)/b24-23+
InChIKeyQUKZIVMTBJSZJX-WCWDXBQESA-N
MW382.46 g/mol
LogP4.24
Rot. Bonds6

About tert-butyl 2-[[2-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]acetate

tert-butyl 2-[[2-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]acetate (PubChem CID 58979915) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]acetate
PubChem CID58979915
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Nametert-butyl 2-[[2-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]acetate
SMILESCN(C)c1ccc(/N=N/c2ccccc2C(=O)NCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H26N4O3/c1-21(2,3)28-19(26)14-22-20(27)17-8-6-7-9-18(17)24-23-15-10-12-16(13-11-15)25(4)5/h6-13H,14H2,1-5H3,(H,22,27)/b24-23+
InChIKeyQUKZIVMTBJSZJX-WCWDXBQESA-N
XLogP4.24
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]acetate (CID 58979915) is tert-butyl 2-[[2-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]acetate is CN(C)c1ccc(/N=N/c2ccccc2C(=O)NCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[[2-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]acetate?
The InChIKey is QUKZIVMTBJSZJX-WCWDXBQESA-N. The full InChI is InChI=1S/C21H26N4O3/c1-21(2,3)28-19(26)14-22-20(27)17-8-6-7-9-18(17)24-23-15-10-12-16(13-11-15)25(4)5/h6-13H,14H2,1-5H3,(H,22,27)/b24-23+.
What are the key properties of tert-butyl 2-[[2-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]acetate?
tert-butyl 2-[[2-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]acetate has a molecular weight of 382.46 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]acetate is sourced from PubChem (CID 58979915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).