[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate

C26H27N3O6 — CID 16538978

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
SMILESCOc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)Nc3ccc(N(C)C)cc3)cc2)c1
InChIInChI=1S/C26H27N3O6/c1-29(2)21-11-9-19(10-12-21)27-25(31)17-35-26(32)18-7-13-22(14-8-18)34-16-24(30)28-20-5-4-6-23(15-20)33-3/h4-15H,16-17H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyMHRDQDGVLRULSC-UHFFFAOYSA-N
MW477.52 g/mol
LogP3.57
Rot. Bonds10

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate (PubChem CID 16538978) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
PubChem CID16538978
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
SMILESCOc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)Nc3ccc(N(C)C)cc3)cc2)c1
InChIInChI=1S/C26H27N3O6/c1-29(2)21-11-9-19(10-12-21)27-25(31)17-35-26(32)18-7-13-22(14-8-18)34-16-24(30)28-20-5-4-6-23(15-20)33-3/h4-15H,16-17H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyMHRDQDGVLRULSC-UHFFFAOYSA-N
XLogP3.57
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538970
4-O-[2-(3-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296644
(2-benzamido-2-oxoethyl) 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538923
[2-(cyclopentylamino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16539000
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 29169567
[2-oxo-2-(2-phenylethylamino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 3453906
[2-(2-tert-butylanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 42967141
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538998
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7149521
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16539004
butyl 4-[2-[4-(dimethylamino)anilino]-2-oxoethoxy]benzoate
CID 7762125
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 55319130

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate (CID 16538978) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate is COc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)Nc3ccc(N(C)C)cc3)cc2)c1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate?
The InChIKey is MHRDQDGVLRULSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6/c1-29(2)21-11-9-19(10-12-21)27-25(31)17-35-26(32)18-7-13-22(14-8-18)34-16-24(30)28-20-5-4-6-23(15-20)33-3/h4-15H,16-17H2,1-3H3,(H,27,31)(H,28,30).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate has a molecular weight of 477.52 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 16538978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).