(1-anilino-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate

C20H19N3O3 — CID 23916279

IUPAC(1-anilino-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccc(-c2ncc[nH]2)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H19N3O3/c1-2-17(19(24)23-16-6-4-3-5-7-16)26-20(25)15-10-8-14(9-11-15)18-21-12-13-22-18/h3-13,17H,2H2,1H3,(H,21,22)(H,23,24)
InChIKeyIAMOCWKIUBIJME-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.65
Rot. Bonds6

About (1-anilino-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate

(1-anilino-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate (PubChem CID 23916279) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is (1-anilino-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate.

Molecular Properties

Compound Name(1-anilino-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate
PubChem CID23916279
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name(1-anilino-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccc(-c2ncc[nH]2)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H19N3O3/c1-2-17(19(24)23-16-6-4-3-5-7-16)26-20(25)15-10-8-14(9-11-15)18-21-12-13-22-18/h3-13,17H,2H2,1H3,(H,21,22)(H,23,24)
InChIKeyIAMOCWKIUBIJME-UHFFFAOYSA-N
XLogP3.65
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-carbamoylanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23860488
[1-(4-chloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23972249
[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23832049
4-[2-[4-(1H-imidazol-2-yl)benzoyl]oxypropanoylamino]benzoic acid
CID 23943930
[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23916282
[1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 25037145
(1-carbazol-9-yl-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate
CID 23888126
(2R)-N-[4-(1H-imidazol-2-yl)phenyl]-2-methylbutanamide
CID 95687743
[1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23831769
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23999726
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23916287
[1-(4-bromoanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23745033

Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate?
The IUPAC name of (1-anilino-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate (CID 23916279) is (1-anilino-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate.
What is the SMILES notation for (1-anilino-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate?
The canonical SMILES for (1-anilino-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate is CCC(OC(=O)c1ccc(-c2ncc[nH]2)cc1)C(=O)Nc1ccccc1.
What is the InChIKey of (1-anilino-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate?
The InChIKey is IAMOCWKIUBIJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-2-17(19(24)23-16-6-4-3-5-7-16)26-20(25)15-10-8-14(9-11-15)18-21-12-13-22-18/h3-13,17H,2H2,1H3,(H,21,22)(H,23,24).
What are the key properties of (1-anilino-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate?
(1-anilino-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate has a molecular weight of 349.39 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 23916279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).