[2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate

C27H27N3O4 — CID 16587205

IUPAC[2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1
InChIInChI=1S/C27H27N3O4/c1-3-29(4-2)20-15-13-19(14-16-20)28-25(31)18-34-26(32)17-30-23-11-7-5-9-21(23)27(33)22-10-6-8-12-24(22)30/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)
InChIKeyWTVMBNDGWTUWKH-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.18
Rot. Bonds8

About [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate

[2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate (PubChem CID 16587205) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate.

Molecular Properties

Compound Name[2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
PubChem CID16587205
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name[2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1
InChIInChI=1S/C27H27N3O4/c1-3-29(4-2)20-15-13-19(14-16-20)28-25(31)18-34-26(32)17-30-23-11-7-5-9-21(23)27(33)22-10-6-8-12-24(22)30/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)
InChIKeyWTVMBNDGWTUWKH-UHFFFAOYSA-N
XLogP4.18
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.18
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16587173
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16587266
[2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(2-methylbenzimidazol-1-yl)acetate
CID 2422588
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16612576
[2-(3-fluoroanilino)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16587301
ethyl 2-[[2-[2-(9-oxoacridin-10-yl)acetyl]oxyacetyl]amino]benzoate
CID 16587255
[2-(butylamino)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16587341
[2-(2-bromoanilino)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16587263
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16587225
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16612358
[2-oxo-2-(2-phenylethylamino)ethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16587252
[2-(benzhydrylamino)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16587232

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate?
The IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate (CID 16587205) is [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate.
What is the SMILES notation for [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate?
The canonical SMILES for [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate is CCN(CC)c1ccc(NC(=O)COC(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1.
What is the InChIKey of [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate?
The InChIKey is WTVMBNDGWTUWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-3-29(4-2)20-15-13-19(14-16-20)28-25(31)18-34-26(32)17-30-23-11-7-5-9-21(23)27(33)22-10-6-8-12-24(22)30/h5-16H,3-4,17-18H2,1-2H3,(H,28,31).
What are the key properties of [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate?
[2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate has a molecular weight of 457.53 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate is sourced from PubChem (CID 16587205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).