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

C21H21N3O5 — CID 23887966

IUPAC[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
SMILESCOc1ccc(OC)c(NC(=O)C(C)OC(=O)c2ccc(-c3ncc[nH]3)cc2)c1
InChIInChI=1S/C21H21N3O5/c1-13(20(25)24-17-12-16(27-2)8-9-18(17)28-3)29-21(26)15-6-4-14(5-7-15)19-22-10-11-23-19/h4-13H,1-3H3,(H,22,23)(H,24,25)
InChIKeyLJNJBGIBAPDDEW-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.28
Rot. Bonds7

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

[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate (PubChem CID 23887966) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
PubChem CID23887966
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
SMILESCOc1ccc(OC)c(NC(=O)C(C)OC(=O)c2ccc(-c3ncc[nH]3)cc2)c1
InChIInChI=1S/C21H21N3O5/c1-13(20(25)24-17-12-16(27-2)8-9-18(17)28-3)29-21(26)15-6-4-14(5-7-15)19-22-10-11-23-19/h4-13H,1-3H3,(H,22,23)(H,24,25)
InChIKeyLJNJBGIBAPDDEW-UHFFFAOYSA-N
XLogP3.28
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23916282
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 46790872
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23802999
4-[2-[4-(1H-imidazol-2-yl)benzoyl]oxypropanoylamino]benzoic acid
CID 23943930
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23999726
[1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23831769
[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23972060
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate
CID 23831428
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23860178
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736404

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate?
The IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate (CID 23887966) is [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate.
What is the SMILES notation for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate?
The canonical SMILES for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate is COc1ccc(OC)c(NC(=O)C(C)OC(=O)c2ccc(-c3ncc[nH]3)cc2)c1.
What is the InChIKey of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate?
The InChIKey is LJNJBGIBAPDDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13(20(25)24-17-12-16(27-2)8-9-18(17)28-3)29-21(26)15-6-4-14(5-7-15)19-22-10-11-23-19/h4-13H,1-3H3,(H,22,23)(H,24,25).
What are the key properties of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate?
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate has a molecular weight of 395.42 g/mol, XLogP of 3.28, 7 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-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 23887966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).