[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C21H21ClN2O5 — CID 7737555

IUPAC[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)COc2ccccc21)NCCc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O5/c22-16-7-5-15(6-8-16)9-11-23-19(25)13-29-21(27)10-12-24-17-3-1-2-4-18(17)28-14-20(24)26/h1-8H,9-14H2,(H,23,25)
InChIKeyIQXCLOVIKJZRHS-UHFFFAOYSA-N
MW416.86 g/mol
LogP2.36
Rot. Bonds8

About [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 7737555) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID7737555
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)COc2ccccc21)NCCc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O5/c22-16-7-5-15(6-8-16)9-11-23-19(25)13-29-21(27)10-12-24-17-3-1-2-4-18(17)28-14-20(24)26/h1-8H,9-14H2,(H,23,25)
InChIKeyIQXCLOVIKJZRHS-UHFFFAOYSA-N
XLogP2.36
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737560
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 8645330
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737431
[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737413
[2-(cyclopentylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9463774
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383275
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737385
[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737344
2-[4-[2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]ethyl]phenoxy]acetic acid
CID 119255406
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737421
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 17403868
4-[3-oxo-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]propyl]benzoic acid
CID 119186371

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 7737555) is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is O=C(COC(=O)CCN1C(=O)COc2ccccc21)NCCc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is IQXCLOVIKJZRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c22-16-7-5-15(6-8-16)9-11-23-19(25)13-29-21(27)10-12-24-17-3-1-2-4-18(17)28-14-20(24)26/h1-8H,9-14H2,(H,23,25).
What are the key properties of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 416.86 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 7737555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).