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

C23H25N3O4 — CID 23888258

IUPAC[1-(2-methoxyanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccc(-c2nc(C)c(C)[nH]2)cc1)C(=O)Nc1ccccc1OC
InChIInChI=1S/C23H25N3O4/c1-5-19(22(27)26-18-8-6-7-9-20(18)29-4)30-23(28)17-12-10-16(11-13-17)21-24-14(2)15(3)25-21/h6-13,19H,5H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyVPUKYFOFJRIUJH-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.28
Rot. Bonds7

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

[1-(2-methoxyanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate (PubChem CID 23888258) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is [1-(2-methoxyanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-(2-methoxyanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
PubChem CID23888258
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[1-(2-methoxyanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccc(-c2nc(C)c(C)[nH]2)cc1)C(=O)Nc1ccccc1OC
InChIInChI=1S/C23H25N3O4/c1-5-19(22(27)26-18-8-6-7-9-20(18)29-4)30-23(28)17-12-10-16(11-13-17)21-24-14(2)15(3)25-21/h6-13,19H,5H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyVPUKYFOFJRIUJH-UHFFFAOYSA-N
XLogP4.28
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23972252
[1-(2-fluoroanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23972254
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23774183
[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
methyl 2-[2-[4-(4,5-dimethyl-1H-imidazol-2-yl)benzoyl]oxypropanoylamino]benzoate
CID 23773863
[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23831990
[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23888195
[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23916282
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23943934
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23860171
[1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23887967

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
The IUPAC name of [1-(2-methoxyanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate (CID 23888258) is [1-(2-methoxyanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate.
What is the SMILES notation for [1-(2-methoxyanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
The canonical SMILES for [1-(2-methoxyanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate is CCC(OC(=O)c1ccc(-c2nc(C)c(C)[nH]2)cc1)C(=O)Nc1ccccc1OC.
What is the InChIKey of [1-(2-methoxyanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
The InChIKey is VPUKYFOFJRIUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-5-19(22(27)26-18-8-6-7-9-20(18)29-4)30-23(28)17-12-10-16(11-13-17)21-24-14(2)15(3)25-21/h6-13,19H,5H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of [1-(2-methoxyanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
[1-(2-methoxyanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate has a molecular weight of 407.47 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 23888258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).