(2-oxo-2-pyrrolidin-1-ylethyl) 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate

C21H24N4O3 — CID 3880790

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
SMILESCN(C)c1ccc(/N=N/c2ccccc2C(=O)OCC(=O)N2CCCC2)cc1
InChIInChI=1S/C21H24N4O3/c1-24(2)17-11-9-16(10-12-17)22-23-19-8-4-3-7-18(19)21(27)28-15-20(26)25-13-5-6-14-25/h3-4,7-12H,5-6,13-15H2,1-2H3/b23-22+
InChIKeyNRTRCBSHYYCHQV-GHVJWSGMSA-N
MW380.45 g/mol
LogP3.95
Rot. Bonds6

About (2-oxo-2-pyrrolidin-1-ylethyl) 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate

(2-oxo-2-pyrrolidin-1-ylethyl) 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate (PubChem CID 3880790) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
PubChem CID3880790
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
SMILESCN(C)c1ccc(/N=N/c2ccccc2C(=O)OCC(=O)N2CCCC2)cc1
InChIInChI=1S/C21H24N4O3/c1-24(2)17-11-9-16(10-12-17)22-23-19-8-4-3-7-18(19)21(27)28-15-20(26)25-13-5-6-14-25/h3-4,7-12H,5-6,13-15H2,1-2H3/b23-22+
InChIKeyNRTRCBSHYYCHQV-GHVJWSGMSA-N
XLogP3.95
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
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 (2-oxo-2-pyrrolidin-1-ylethyl) 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate (CID 3880790) is (2-oxo-2-pyrrolidin-1-ylethyl) 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate is CN(C)c1ccc(/N=N/c2ccccc2C(=O)OCC(=O)N2CCCC2)cc1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The InChIKey is NRTRCBSHYYCHQV-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-24(2)17-11-9-16(10-12-17)22-23-19-8-4-3-7-18(19)21(27)28-15-20(26)25-13-5-6-14-25/h3-4,7-12H,5-6,13-15H2,1-2H3/b23-22+.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate has a molecular weight of 380.45 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate is sourced from PubChem (CID 3880790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).