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

C26H25N3O3 — CID 23972252

IUPAC[1-(naphthalen-1-ylamino)-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)Nc1cccc2ccccc12
InChIInChI=1S/C26H25N3O3/c1-4-23(25(30)29-22-11-7-9-18-8-5-6-10-21(18)22)32-26(31)20-14-12-19(13-15-20)24-27-16(2)17(3)28-24/h5-15,23H,4H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyRZUIEWIYNFARTL-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.42
Rot. Bonds6

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

[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate (PubChem CID 23972252) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
PubChem CID23972252
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name[1-(naphthalen-1-ylamino)-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)Nc1cccc2ccccc12
InChIInChI=1S/C26H25N3O3/c1-4-23(25(30)29-22-11-7-9-18-8-5-6-10-21(18)22)32-26(31)20-14-12-19(13-15-20)24-27-16(2)17(3)28-24/h5-15,23H,4H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyRZUIEWIYNFARTL-UHFFFAOYSA-N
XLogP5.42
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-fluoroanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23972254
[1-(2-methoxyanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23888258
[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-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23831990
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23774183
methyl 2-[2-[4-(4,5-dimethyl-1H-imidazol-2-yl)benzoyl]oxypropanoylamino]benzoate
CID 23773863
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23999726
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23943934
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972044
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23860171
(1-anilino-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate
CID 23916279

Frequently Asked Questions

What is the IUPAC name of [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
The IUPAC name of [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate (CID 23972252) is [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate.
What is the SMILES notation for [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
The canonical SMILES for [1-(naphthalen-1-ylamino)-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)Nc1cccc2ccccc12.
What is the InChIKey of [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
The InChIKey is RZUIEWIYNFARTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-4-23(25(30)29-22-11-7-9-18-8-5-6-10-21(18)22)32-26(31)20-14-12-19(13-15-20)24-27-16(2)17(3)28-24/h5-15,23H,4H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate has a molecular weight of 427.50 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 23972252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).