[1-(4-butan-2-ylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate

C21H25ClN2O4 — CID 42901253

IUPAC[1-(4-butan-2-ylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCCC(C)c1ccc(NC(=O)C(C)OC(=O)c2cc(Cl)c(N)cc2OC)cc1
InChIInChI=1S/C21H25ClN2O4/c1-5-12(2)14-6-8-15(9-7-14)24-20(25)13(3)28-21(26)16-10-17(22)18(23)11-19(16)27-4/h6-13H,5,23H2,1-4H3,(H,24,25)
InChIKeyWOAPZPMRQAXNGW-UHFFFAOYSA-N
MW404.89 g/mol
LogP4.63
Rot. Bonds7

About [1-(4-butan-2-ylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate

[1-(4-butan-2-ylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 42901253) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is [1-(4-butan-2-ylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[1-(4-butan-2-ylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
PubChem CID42901253
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name[1-(4-butan-2-ylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCCC(C)c1ccc(NC(=O)C(C)OC(=O)c2cc(Cl)c(N)cc2OC)cc1
InChIInChI=1S/C21H25ClN2O4/c1-5-12(2)14-6-8-15(9-7-14)24-20(25)13(3)28-21(26)16-10-17(22)18(23)11-19(16)27-4/h6-13H,5,23H2,1-4H3,(H,24,25)
InChIKeyWOAPZPMRQAXNGW-UHFFFAOYSA-N
XLogP4.63
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 8764539
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2566263
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 8764580
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414191
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235578
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7581899
(1-oxo-1-phenylpropan-2-yl) 4-amino-5-chloro-2-methoxybenzoate
CID 16578310
4-amino-5-chloro-2-methoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide;hydrochloride
CID 119703658
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2,4,5-trimethoxybenzoate
CID 55316137
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2479720
[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 2651649
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 7394962

Frequently Asked Questions

What is the IUPAC name of [1-(4-butan-2-ylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of [1-(4-butan-2-ylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate (CID 42901253) is [1-(4-butan-2-ylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for [1-(4-butan-2-ylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for [1-(4-butan-2-ylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate is CCC(C)c1ccc(NC(=O)C(C)OC(=O)c2cc(Cl)c(N)cc2OC)cc1.
What is the InChIKey of [1-(4-butan-2-ylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is WOAPZPMRQAXNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-5-12(2)14-6-8-15(9-7-14)24-20(25)13(3)28-21(26)16-10-17(22)18(23)11-19(16)27-4/h6-13H,5,23H2,1-4H3,(H,24,25).
What are the key properties of [1-(4-butan-2-ylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate?
[1-(4-butan-2-ylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 404.89 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-butan-2-ylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 42901253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).