[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate

C26H27N3O5 — CID 46647116

IUPAC[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
SMILESCC(C)N(C(=O)COC(=O)c1ccccc1OCC(N)=O)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C26H27N3O5/c1-18(2)29(21-14-12-20(13-15-21)28-19-8-4-3-5-9-19)25(31)17-34-26(32)22-10-6-7-11-23(22)33-16-24(27)30/h3-15,18,28H,16-17H2,1-2H3,(H2,27,30)
InChIKeyXNDDTTLHJDDHIO-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.89
Rot. Bonds10

About [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate

[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate (PubChem CID 46647116) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
PubChem CID46647116
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
SMILESCC(C)N(C(=O)COC(=O)c1ccccc1OCC(N)=O)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C26H27N3O5/c1-18(2)29(21-14-12-20(13-15-21)28-19-8-4-3-5-9-19)25(31)17-34-26(32)22-10-6-7-11-23(22)33-16-24(27)30/h3-15,18,28H,16-17H2,1-2H3,(H2,27,30)
InChIKeyXNDDTTLHJDDHIO-UHFFFAOYSA-N
XLogP3.89
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-O-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504871
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 55473244
2-[2-oxo-2-(N-propan-2-ylanilino)ethoxy]-N-phenylbenzamide
CID 7919585
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519642
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502530
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
CID 55536850
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 43015443
2-[2-(hydroxymethyl)phenoxy]-N-phenyl-N-propan-2-ylacetamide
CID 110891996
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
CID 2577910
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2342628
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 55444223
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 42982632

Frequently Asked Questions

What is the IUPAC name of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate (CID 46647116) is [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate is CC(C)N(C(=O)COC(=O)c1ccccc1OCC(N)=O)c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is XNDDTTLHJDDHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-18(2)29(21-14-12-20(13-15-21)28-19-8-4-3-5-9-19)25(31)17-34-26(32)22-10-6-7-11-23(22)33-16-24(27)30/h3-15,18,28H,16-17H2,1-2H3,(H2,27,30).
What are the key properties of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate?
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 461.52 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 46647116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).