methyl 2-(4-chlorophenyl)-2-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]acetate

C24H26ClN3O5 — CID 46605113

IUPACmethyl 2-(4-chlorophenyl)-2-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)CCN2C(=O)COc3ccccc32)CC1
InChIInChI=1S/C24H26ClN3O5/c1-32-24(31)23(17-6-8-18(25)9-7-17)27-14-12-26(13-15-27)21(29)10-11-28-19-4-2-3-5-20(19)33-16-22(28)30/h2-9,23H,10-16H2,1H3
InChIKeyVGORXHUJOWFXPM-UHFFFAOYSA-N
MW471.94 g/mol
LogP2.51
Rot. Bonds6

About methyl 2-(4-chlorophenyl)-2-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]acetate

methyl 2-(4-chlorophenyl)-2-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]acetate (PubChem CID 46605113) has the molecular formula C24H26ClN3O5 and a molecular weight of 471.94 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]acetate
PubChem CID46605113
Molecular FormulaC24H26ClN3O5
Molecular Weight471.94 g/mol
Exact Mass471.16
IUPAC Namemethyl 2-(4-chlorophenyl)-2-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)CCN2C(=O)COc3ccccc32)CC1
InChIInChI=1S/C24H26ClN3O5/c1-32-24(31)23(17-6-8-18(25)9-7-17)27-14-12-26(13-15-27)21(29)10-11-28-19-4-2-3-5-20(19)33-16-22(28)30/h2-9,23H,10-16H2,1H3
InChIKeyVGORXHUJOWFXPM-UHFFFAOYSA-N
XLogP2.51
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-(4-chlorophenyl)-2-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]acetate with MolForge

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Related Compounds

4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 86926548
4-(3-oxo-3-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 5018828
4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 39163207
methyl 2-[4-[3-(1,3-benzodioxol-5-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 43063805
4-[3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,4-benzoxazin-3-one
CID 126780631
4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 35951831
methyl (2R)-3-hydroxy-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoate
CID 9278082
4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 35367982
N-cyclohexyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazine-1-carboxamide
CID 55575029
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
CID 119526918
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 6938465
5-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 55691867

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]acetate (CID 46605113) is methyl 2-(4-chlorophenyl)-2-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]acetate is COC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)CCN2C(=O)COc3ccccc32)CC1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]acetate?
The InChIKey is VGORXHUJOWFXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O5/c1-32-24(31)23(17-6-8-18(25)9-7-17)27-14-12-26(13-15-27)21(29)10-11-28-19-4-2-3-5-20(19)33-16-22(28)30/h2-9,23H,10-16H2,1H3.
What are the key properties of methyl 2-(4-chlorophenyl)-2-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]acetate?
methyl 2-(4-chlorophenyl)-2-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]acetate has a molecular weight of 471.94 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]acetate is sourced from PubChem (CID 46605113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).