[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C21H21ClN2O5 — CID 46630297

IUPAC[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCc1ccc(Cl)cc1NC(=O)C(C)OC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C21H21ClN2O5/c1-13-7-8-15(22)11-16(13)23-21(27)14(2)29-20(26)9-10-24-17-5-3-4-6-18(17)28-12-19(24)25/h3-8,11,14H,9-10,12H2,1-2H3,(H,23,27)
InChIKeyJJMSUBSWMDHNPC-UHFFFAOYSA-N
MW416.86 g/mol
LogP3.33
Rot. Bonds6

About [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 46630297) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID46630297
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCc1ccc(Cl)cc1NC(=O)C(C)OC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C21H21ClN2O5/c1-13-7-8-15(22)11-16(13)23-21(27)14(2)29-20(26)9-10-24-17-5-3-4-6-18(17)28-12-19(24)25/h3-8,11,14H,9-10,12H2,1-2H3,(H,23,27)
InChIKeyJJMSUBSWMDHNPC-UHFFFAOYSA-N
XLogP3.33
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 46630297) is [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is Cc1ccc(Cl)cc1NC(=O)C(C)OC(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is JJMSUBSWMDHNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c1-13-7-8-15(22)11-16(13)23-21(27)14(2)29-20(26)9-10-24-17-5-3-4-6-18(17)28-12-19(24)25/h3-8,11,14H,9-10,12H2,1-2H3,(H,23,27).
What are the key properties of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 416.86 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 46630297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).