[2-(3-chloro-4-methylanilino)-2-hydroxy-1-phenylethyl] 4-acetamidobenzoate

C24H23ClN2O4 — CID 163683861

IUPAC[2-(3-chloro-4-methylanilino)-2-hydroxy-1-phenylethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OC(c2ccccc2)C(O)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C24H23ClN2O4/c1-15-8-11-20(14-21(15)25)27-23(29)22(17-6-4-3-5-7-17)31-24(30)18-9-12-19(13-10-18)26-16(2)28/h3-14,22-23,27,29H,1-2H3,(H,26,28)
InChIKeyJNCNUKNPLRHBES-UHFFFAOYSA-N
MW438.91 g/mol
LogP4.94
Rot. Bonds7

About [2-(3-chloro-4-methylanilino)-2-hydroxy-1-phenylethyl] 4-acetamidobenzoate

[2-(3-chloro-4-methylanilino)-2-hydroxy-1-phenylethyl] 4-acetamidobenzoate (PubChem CID 163683861) has the molecular formula C24H23ClN2O4 and a molecular weight of 438.91 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-hydroxy-1-phenylethyl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-hydroxy-1-phenylethyl] 4-acetamidobenzoate
PubChem CID163683861
Molecular FormulaC24H23ClN2O4
Molecular Weight438.91 g/mol
Exact Mass438.13
IUPAC Name[2-(3-chloro-4-methylanilino)-2-hydroxy-1-phenylethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OC(c2ccccc2)C(O)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C24H23ClN2O4/c1-15-8-11-20(14-21(15)25)27-23(29)22(17-6-4-3-5-7-17)31-24(30)18-9-12-19(13-10-18)26-16(2)28/h3-14,22-23,27,29H,1-2H3,(H,26,28)
InChIKeyJNCNUKNPLRHBES-UHFFFAOYSA-N
XLogP4.94
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
CID 2083766
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
CID 2083767
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
CID 2406103
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 957246
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 4-acetamidobenzoate
CID 46644627
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate
CID 2427062
2-(3-chloro-4-methylanilino)but-3-enoic acid
CID 130492316
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 3898341
[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 4225660
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2631518
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate
CID 55497579
N-(3-chloro-4-methylphenyl)-4-phenoxybenzamide
CID 7900446

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-hydroxy-1-phenylethyl] 4-acetamidobenzoate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-hydroxy-1-phenylethyl] 4-acetamidobenzoate (CID 163683861) is [2-(3-chloro-4-methylanilino)-2-hydroxy-1-phenylethyl] 4-acetamidobenzoate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-hydroxy-1-phenylethyl] 4-acetamidobenzoate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-hydroxy-1-phenylethyl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OC(c2ccccc2)C(O)Nc2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-hydroxy-1-phenylethyl] 4-acetamidobenzoate?
The InChIKey is JNCNUKNPLRHBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4/c1-15-8-11-20(14-21(15)25)27-23(29)22(17-6-4-3-5-7-17)31-24(30)18-9-12-19(13-10-18)26-16(2)28/h3-14,22-23,27,29H,1-2H3,(H,26,28).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-hydroxy-1-phenylethyl] 4-acetamidobenzoate?
[2-(3-chloro-4-methylanilino)-2-hydroxy-1-phenylethyl] 4-acetamidobenzoate has a molecular weight of 438.91 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-hydroxy-1-phenylethyl] 4-acetamidobenzoate is sourced from PubChem (CID 163683861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).