[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate

C20H20N2O6 — CID 55424802

IUPAC[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)Cc2noc3ccccc23)cc1OC
InChIInChI=1S/C20H20N2O6/c1-12(20(24)21-13-8-9-17(25-2)18(10-13)26-3)27-19(23)11-15-14-6-4-5-7-16(14)28-22-15/h4-10,12H,11H2,1-3H3,(H,21,24)
InChIKeyNMWZBIUQYMGURO-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.96
Rot. Bonds7

About [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate (PubChem CID 55424802) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
PubChem CID55424802
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)Cc2noc3ccccc23)cc1OC
InChIInChI=1S/C20H20N2O6/c1-12(20(24)21-13-8-9-17(25-2)18(10-13)26-3)27-19(23)11-15-14-6-4-5-7-16(14)28-22-15/h4-10,12H,11H2,1-3H3,(H,21,24)
InChIKeyNMWZBIUQYMGURO-UHFFFAOYSA-N
XLogP2.96
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984347
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984522
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8983810
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8983816
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984491
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8983290
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984178
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 55404712
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984432
N-(3-acetamido-4-methoxyphenyl)-2-(1,2-benzoxazol-3-yl)acetamide
CID 33310841
N-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-methoxyphenyl]-3-methylbutanamide
CID 50958245
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982732

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
The IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate (CID 55424802) is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate.
What is the SMILES notation for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
The canonical SMILES for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate is COc1ccc(NC(=O)C(C)OC(=O)Cc2noc3ccccc23)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
The InChIKey is NMWZBIUQYMGURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-12(20(24)21-13-8-9-17(25-2)18(10-13)26-3)27-19(23)11-15-14-6-4-5-7-16(14)28-22-15/h4-10,12H,11H2,1-3H3,(H,21,24).
What are the key properties of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate has a molecular weight of 384.39 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate is sourced from PubChem (CID 55424802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).