[1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate

C23H25N3O3 — CID 23887967

IUPAC[1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
SMILESCc1cc(C)cc(NC(=O)C(C)OC(=O)c2ccc(-c3nc(C)c(C)[nH]3)cc2)c1
InChIInChI=1S/C23H25N3O3/c1-13-10-14(2)12-20(11-13)26-22(27)17(5)29-23(28)19-8-6-18(7-9-19)21-24-15(3)16(4)25-21/h6-12,17H,1-5H3,(H,24,25)(H,26,27)
InChIKeyDZLFNHLLAJYEMT-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.49
Rot. Bonds5

About [1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate

[1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate (PubChem CID 23887967) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is [1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
PubChem CID23887967
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name[1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
SMILESCc1cc(C)cc(NC(=O)C(C)OC(=O)c2ccc(-c3nc(C)c(C)[nH]3)cc2)c1
InChIInChI=1S/C23H25N3O3/c1-13-10-14(2)12-20(11-13)26-22(27)17(5)29-23(28)19-8-6-18(7-9-19)21-24-15(3)16(4)25-21/h6-12,17H,1-5H3,(H,24,25)(H,26,27)
InChIKeyDZLFNHLLAJYEMT-UHFFFAOYSA-N
XLogP4.49
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23860171
[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23744727
methyl 2-[2-[4-(4,5-dimethyl-1H-imidazol-2-yl)benzoyl]oxypropanoylamino]benzoate
CID 23773863
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23943934
[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23972061
[1-(4-bromoanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23745033
[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23888029
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23916287
[1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23943852
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506398
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 25045436
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133499

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
The IUPAC name of [1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate (CID 23887967) is [1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate.
What is the SMILES notation for [1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
The canonical SMILES for [1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate is Cc1cc(C)cc(NC(=O)C(C)OC(=O)c2ccc(-c3nc(C)c(C)[nH]3)cc2)c1.
What is the InChIKey of [1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
The InChIKey is DZLFNHLLAJYEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-13-10-14(2)12-20(11-13)26-22(27)17(5)29-23(28)19-8-6-18(7-9-19)21-24-15(3)16(4)25-21/h6-12,17H,1-5H3,(H,24,25)(H,26,27).
What are the key properties of [1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
[1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate has a molecular weight of 391.47 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 23887967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).