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

C21H20N4O4 — CID 23860488

IUPAC[1-(4-carbamoylanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccc(-c2ncc[nH]2)cc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C21H20N4O4/c1-2-17(20(27)25-16-9-7-13(8-10-16)18(22)26)29-21(28)15-5-3-14(4-6-15)19-23-11-12-24-19/h3-12,17H,2H2,1H3,(H2,22,26)(H,23,24)(H,25,27)
InChIKeyXUYQOKLKXQUEGM-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.75
Rot. Bonds7

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

[1-(4-carbamoylanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate (PubChem CID 23860488) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is [1-(4-carbamoylanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-(4-carbamoylanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
PubChem CID23860488
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name[1-(4-carbamoylanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccc(-c2ncc[nH]2)cc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C21H20N4O4/c1-2-17(20(27)25-16-9-7-13(8-10-16)18(22)26)29-21(28)15-5-3-14(4-6-15)19-23-11-12-24-19/h3-12,17H,2H2,1H3,(H2,22,26)(H,23,24)(H,25,27)
InChIKeyXUYQOKLKXQUEGM-UHFFFAOYSA-N
XLogP2.75
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1-anilino-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate
CID 23916279
[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
[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-(4-fluoroanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23916287
[1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23831769
[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
N-[4-(1H-imidazol-2-yl)phenyl]-3-methylbutanamide
CID 60613262

Frequently Asked Questions

What is the IUPAC name of [1-(4-carbamoylanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate?
The IUPAC name of [1-(4-carbamoylanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate (CID 23860488) is [1-(4-carbamoylanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate.
What is the SMILES notation for [1-(4-carbamoylanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate?
The canonical SMILES for [1-(4-carbamoylanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate is CCC(OC(=O)c1ccc(-c2ncc[nH]2)cc1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [1-(4-carbamoylanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate?
The InChIKey is XUYQOKLKXQUEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-2-17(20(27)25-16-9-7-13(8-10-16)18(22)26)29-21(28)15-5-3-14(4-6-15)19-23-11-12-24-19/h3-12,17H,2H2,1H3,(H2,22,26)(H,23,24)(H,25,27).
What are the key properties of [1-(4-carbamoylanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate?
[1-(4-carbamoylanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate has a molecular weight of 392.42 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-carbamoylanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 23860488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).