[1-(4-chloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate

C20H18ClN3O3 — CID 23972249

IUPAC[1-(4-chloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccc(-c2ncc[nH]2)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O3/c1-2-17(19(25)24-16-9-7-15(21)8-10-16)27-20(26)14-5-3-13(4-6-14)18-22-11-12-23-18/h3-12,17H,2H2,1H3,(H,22,23)(H,24,25)
InChIKeyZNPDAHDTBIYPMP-UHFFFAOYSA-N
MW383.84 g/mol
LogP4.30
Rot. Bonds6

About [1-(4-chloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate

[1-(4-chloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate (PubChem CID 23972249) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is [1-(4-chloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-(4-chloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
PubChem CID23972249
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name[1-(4-chloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccc(-c2ncc[nH]2)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O3/c1-2-17(19(25)24-16-9-7-15(21)8-10-16)27-20(26)14-5-3-13(4-6-14)18-22-11-12-23-18/h3-12,17H,2H2,1H3,(H,22,23)(H,24,25)
InChIKeyZNPDAHDTBIYPMP-UHFFFAOYSA-N
XLogP4.30
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23832049
[1-(4-carbamoylanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23860488
(1-anilino-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate
CID 23916279
[1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 25037145
4-[2-[4-(1H-imidazol-2-yl)benzoyl]oxypropanoylamino]benzoic acid
CID 23943930
(2R)-N-[4-(1H-imidazol-2-yl)phenyl]-2-methylbutanamide
CID 95687743
[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23916282
[1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23831769
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23802999
[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
(1-carbazol-9-yl-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate
CID 23888126

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate?
The IUPAC name of [1-(4-chloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate (CID 23972249) is [1-(4-chloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate.
What is the SMILES notation for [1-(4-chloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate?
The canonical SMILES for [1-(4-chloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate is CCC(OC(=O)c1ccc(-c2ncc[nH]2)cc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate?
The InChIKey is ZNPDAHDTBIYPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-2-17(19(25)24-16-9-7-15(21)8-10-16)27-20(26)14-5-3-13(4-6-14)18-22-11-12-23-18/h3-12,17H,2H2,1H3,(H,22,23)(H,24,25).
What are the key properties of [1-(4-chloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate?
[1-(4-chloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate has a molecular weight of 383.84 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 23972249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).