[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate

C22H23N3O5 — CID 23916282

IUPAC[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccc(-c2ncc[nH]2)cc1)C(=O)Nc1cc(OC)ccc1OC
InChIInChI=1S/C22H23N3O5/c1-4-18(21(26)25-17-13-16(28-2)9-10-19(17)29-3)30-22(27)15-7-5-14(6-8-15)20-23-11-12-24-20/h5-13,18H,4H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyBDOKZCUHXLRIPM-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.67
Rot. Bonds8

About [1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate

[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate (PubChem CID 23916282) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is [1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
PubChem CID23916282
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccc(-c2ncc[nH]2)cc1)C(=O)Nc1cc(OC)ccc1OC
InChIInChI=1S/C22H23N3O5/c1-4-18(21(26)25-17-13-16(28-2)9-10-19(17)29-3)30-22(27)15-7-5-14(6-8-15)20-23-11-12-24-20/h5-13,18H,4H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyBDOKZCUHXLRIPM-UHFFFAOYSA-N
XLogP3.67
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23887966
(1-anilino-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate
CID 23916279
[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-(4-chloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23972249
[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate
CID 23944221
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate
CID 23831428
(2R)-N-(2,5-dimethoxyphenyl)-2-(4-methoxyphenoxy)butanamide
CID 42082643
[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23888195
[1-(2-methoxyanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23888258
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 46790872
[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23831990

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate?
The IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate (CID 23916282) is [1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate.
What is the SMILES notation for [1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate?
The canonical SMILES for [1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate is CCC(OC(=O)c1ccc(-c2ncc[nH]2)cc1)C(=O)Nc1cc(OC)ccc1OC.
What is the InChIKey of [1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate?
The InChIKey is BDOKZCUHXLRIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-4-18(21(26)25-17-13-16(28-2)9-10-19(17)29-3)30-22(27)15-7-5-14(6-8-15)20-23-11-12-24-20/h5-13,18H,4H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of [1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate?
[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate has a molecular weight of 409.44 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 23916282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).