[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 6-acetamidohexanoate

C25H33N3O4 — CID 55734686

IUPAC[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 6-acetamidohexanoate
SMILESCC(=O)NCCCCCC(=O)OCC(=O)N(c1ccc(Nc2ccccc2)cc1)C(C)C
InChIInChI=1S/C25H33N3O4/c1-19(2)28(23-15-13-22(14-16-23)27-21-10-6-4-7-11-21)24(30)18-32-25(31)12-8-5-9-17-26-20(3)29/h4,6-7,10-11,13-16,19,27H,5,8-9,12,17-18H2,1-3H3,(H,26,29)
InChIKeyJLDYHMZXQQSPCC-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.41
Rot. Bonds12

About [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 6-acetamidohexanoate

[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 6-acetamidohexanoate (PubChem CID 55734686) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 6-acetamidohexanoate.

Molecular Properties

Compound Name[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 6-acetamidohexanoate
PubChem CID55734686
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 6-acetamidohexanoate
SMILESCC(=O)NCCCCCC(=O)OCC(=O)N(c1ccc(Nc2ccccc2)cc1)C(C)C
InChIInChI=1S/C25H33N3O4/c1-19(2)28(23-15-13-22(14-16-23)27-21-10-6-4-7-11-21)24(30)18-32-25(31)12-8-5-9-17-26-20(3)29/h4,6-7,10-11,13-16,19,27H,5,8-9,12,17-18H2,1-3H3,(H,26,29)
InChIKeyJLDYHMZXQQSPCC-UHFFFAOYSA-N
XLogP4.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 6-acetamidohexanoate with MolForge

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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-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 42982632
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 46647116
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827325
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519642
[2-oxo-2-(N-propan-2-ylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132820
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 43015443
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-phenylacetate
CID 2354919
N-(4-anilinophenyl)-2-(2-oxochromen-7-yl)oxy-N-propan-2-ylacetamide
CID 16504633
2-(4-acetamidophenoxy)-N-phenyl-N-propan-2-ylacetamide
CID 7203462
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(4-ethoxyphenoxy)propanoate
CID 55317623
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
CID 55536850

Frequently Asked Questions

What is the IUPAC name of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 6-acetamidohexanoate?
The IUPAC name of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 6-acetamidohexanoate (CID 55734686) is [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 6-acetamidohexanoate.
What is the SMILES notation for [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 6-acetamidohexanoate?
The canonical SMILES for [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 6-acetamidohexanoate is CC(=O)NCCCCCC(=O)OCC(=O)N(c1ccc(Nc2ccccc2)cc1)C(C)C.
What is the InChIKey of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 6-acetamidohexanoate?
The InChIKey is JLDYHMZXQQSPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-19(2)28(23-15-13-22(14-16-23)27-21-10-6-4-7-11-21)24(30)18-32-25(31)12-8-5-9-17-26-20(3)29/h4,6-7,10-11,13-16,19,27H,5,8-9,12,17-18H2,1-3H3,(H,26,29).
What are the key properties of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 6-acetamidohexanoate?
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 6-acetamidohexanoate has a molecular weight of 439.56 g/mol, XLogP of 4.41, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 6-acetamidohexanoate is sourced from PubChem (CID 55734686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).