[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 4-acetamidobenzoate

C26H27N3O4 — CID 2344854

IUPAC[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(N(c3ccccc3)C(C)C)cc2)cc1
InChIInChI=1S/C26H27N3O4/c1-18(2)29(23-7-5-4-6-8-23)24-15-13-22(14-16-24)28-25(31)17-33-26(32)20-9-11-21(12-10-20)27-19(3)30/h4-16,18H,17H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyAEMCMJYTFAMESZ-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.99
Rot. Bonds8

About [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 4-acetamidobenzoate

[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 4-acetamidobenzoate (PubChem CID 2344854) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 4-acetamidobenzoate
PubChem CID2344854
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(N(c3ccccc3)C(C)C)cc2)cc1
InChIInChI=1S/C26H27N3O4/c1-18(2)29(23-7-5-4-6-8-23)24-15-13-22(14-16-24)28-25(31)17-33-26(32)20-9-11-21(12-10-20)27-19(3)30/h4-16,18H,17H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyAEMCMJYTFAMESZ-UHFFFAOYSA-N
XLogP4.99
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-acetamidobenzoate
CID 7654320
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4855145
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949966
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969377
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986523
[2-oxo-2-(propan-2-ylamino)ethyl] 4-acetamidobenzoate
CID 7654146
[2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate
CID 2505523
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-phenoxybenzoate
CID 7859725
2-(4-methylphenoxy)-N-[4-(N-propan-2-ylanilino)phenyl]acetamide
CID 3602002
(2-benzamido-2-oxoethyl) 4-acetamidobenzoate
CID 7949820
[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
CID 4304211

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 4-acetamidobenzoate?
The IUPAC name of [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 4-acetamidobenzoate (CID 2344854) is [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 4-acetamidobenzoate.
What is the SMILES notation for [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 4-acetamidobenzoate?
The canonical SMILES for [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(N(c3ccccc3)C(C)C)cc2)cc1.
What is the InChIKey of [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 4-acetamidobenzoate?
The InChIKey is AEMCMJYTFAMESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-18(2)29(23-7-5-4-6-8-23)24-15-13-22(14-16-24)28-25(31)17-33-26(32)20-9-11-21(12-10-20)27-19(3)30/h4-16,18H,17H2,1-3H3,(H,27,30)(H,28,31).
What are the key properties of [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 4-acetamidobenzoate?
[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 4-acetamidobenzoate has a molecular weight of 445.52 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 4-acetamidobenzoate is sourced from PubChem (CID 2344854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).