ethyl 2-[11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazin-4-yl]oxyacetate

C25H26N4O4 — CID 10160849

IUPACethyl 2-[11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazin-4-yl]oxyacetate
SMILESCCOC(=O)COc1cccc2c1ccc1nc3cccc(C(=O)NCCN(C)C)c3nc12
InChIInChI=1S/C25H26N4O4/c1-4-32-22(30)15-33-21-10-6-7-17-16(21)11-12-20-23(17)28-24-18(8-5-9-19(24)27-20)25(31)26-13-14-29(2)3/h5-12H,4,13-15H2,1-3H3,(H,26,31)
InChIKeyOCJYFEUOQDYVDJ-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.17
Rot. Bonds8

About ethyl 2-[11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazin-4-yl]oxyacetate

ethyl 2-[11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazin-4-yl]oxyacetate (PubChem CID 10160849) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is ethyl 2-[11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazin-4-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazin-4-yl]oxyacetate
PubChem CID10160849
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Nameethyl 2-[11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazin-4-yl]oxyacetate
SMILESCCOC(=O)COc1cccc2c1ccc1nc3cccc(C(=O)NCCN(C)C)c3nc12
InChIInChI=1S/C25H26N4O4/c1-4-32-22(30)15-33-21-10-6-7-17-16(21)11-12-20-23(17)28-24-18(8-5-9-19(24)27-20)25(31)26-13-14-29(2)3/h5-12H,4,13-15H2,1-3H3,(H,26,31)
InChIKeyOCJYFEUOQDYVDJ-UHFFFAOYSA-N
XLogP3.17
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazin-4-yl]oxyacetate?
The IUPAC name of ethyl 2-[11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazin-4-yl]oxyacetate (CID 10160849) is ethyl 2-[11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazin-4-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazin-4-yl]oxyacetate?
The canonical SMILES for ethyl 2-[11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazin-4-yl]oxyacetate is CCOC(=O)COc1cccc2c1ccc1nc3cccc(C(=O)NCCN(C)C)c3nc12.
What is the InChIKey of ethyl 2-[11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazin-4-yl]oxyacetate?
The InChIKey is OCJYFEUOQDYVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-4-32-22(30)15-33-21-10-6-7-17-16(21)11-12-20-23(17)28-24-18(8-5-9-19(24)27-20)25(31)26-13-14-29(2)3/h5-12H,4,13-15H2,1-3H3,(H,26,31).
What are the key properties of ethyl 2-[11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazin-4-yl]oxyacetate?
ethyl 2-[11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazin-4-yl]oxyacetate has a molecular weight of 446.51 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[11-[2-(dimethylamino)ethylcarbamoyl]benzo[a]phenazin-4-yl]oxyacetate is sourced from PubChem (CID 10160849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).