[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate

C26H27NO3 — CID 3616999

IUPAC[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate
SMILESCCC(C)c1ccc(NC(=O)COC(=O)c2ccccc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H27NO3/c1-4-19(3)20-13-15-22(16-14-20)27-25(28)17-30-26(29)24-8-6-5-7-23(24)21-11-9-18(2)10-12-21/h5-16,19H,4,17H2,1-3H3,(H,27,28)
InChIKeyCQEXTROCRFBUHM-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.97
Rot. Bonds7

About [2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate

[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate (PubChem CID 3616999) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is [2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate.

Molecular Properties

Compound Name[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate
PubChem CID3616999
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate
SMILESCCC(C)c1ccc(NC(=O)COC(=O)c2ccccc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H27NO3/c1-4-19(3)20-13-15-22(16-14-20)27-25(28)17-30-26(29)24-8-6-5-7-23(24)21-11-9-18(2)10-12-21/h5-16,19H,4,17H2,1-3H3,(H,27,28)
InChIKeyCQEXTROCRFBUHM-UHFFFAOYSA-N
XLogP5.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate with MolForge

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Related Compounds

[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2078940
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7785327
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate
CID 2335239
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2407772
[2-(4-acetamidoanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229255
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503716
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597820
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949966
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834192
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7224219
[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
CID 4565386
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2402483

Frequently Asked Questions

What is the IUPAC name of [2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate?
The IUPAC name of [2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate (CID 3616999) is [2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate.
What is the SMILES notation for [2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate?
The canonical SMILES for [2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate is CCC(C)c1ccc(NC(=O)COC(=O)c2ccccc2-c2ccc(C)cc2)cc1.
What is the InChIKey of [2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate?
The InChIKey is CQEXTROCRFBUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-4-19(3)20-13-15-22(16-14-20)27-25(28)17-30-26(29)24-8-6-5-7-23(24)21-11-9-18(2)10-12-21/h5-16,19H,4,17H2,1-3H3,(H,27,28).
What are the key properties of [2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate?
[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate has a molecular weight of 401.51 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate is sourced from PubChem (CID 3616999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).