methyl 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate

C21H22Cl2N4O5 — CID 46687858

IUPACmethyl 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C21H22Cl2N4O5/c1-32-21(29)20(15-4-2-3-5-16(15)22)26-10-8-25(9-11-26)13-19(28)24-18-7-6-14(27(30)31)12-17(18)23/h2-7,12,20H,8-11,13H2,1H3,(H,24,28)
InChIKeyQFCYVBYCVRGAIW-UHFFFAOYSA-N
MW481.34 g/mol
LogP3.37
Rot. Bonds7

About methyl 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate

methyl 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate (PubChem CID 46687858) has the molecular formula C21H22Cl2N4O5 and a molecular weight of 481.34 g/mol. Its IUPAC name is methyl 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
PubChem CID46687858
Molecular FormulaC21H22Cl2N4O5
Molecular Weight481.34 g/mol
Exact Mass480.10
IUPAC Namemethyl 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C21H22Cl2N4O5/c1-32-21(29)20(15-4-2-3-5-16(15)22)26-10-8-25(9-11-26)13-19(28)24-18-7-6-14(27(30)31)12-17(18)23/h2-7,12,20H,8-11,13H2,1H3,(H,24,28)
InChIKeyQFCYVBYCVRGAIW-UHFFFAOYSA-N
XLogP3.37
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 2892723
methyl 2-(2-chlorophenyl)-2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]piperazin-1-yl]acetate
CID 55487876
2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide
CID 36888971
N-(2-chloro-4-nitrophenyl)-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 27207371
N-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 27183959
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-chloro-4-nitrophenyl)acetamide
CID 11940822
ethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate
CID 42944113
2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 46571540
N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 7409437
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87020776
methyl 2-(2-chlorophenyl)-2-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]piperazin-1-yl]acetate
CID 43049776
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 8590785

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate?
The IUPAC name of methyl 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate (CID 46687858) is methyl 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate.
What is the SMILES notation for methyl 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate?
The canonical SMILES for methyl 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate is COC(=O)C(c1ccccc1Cl)N1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of methyl 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate?
The InChIKey is QFCYVBYCVRGAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O5/c1-32-21(29)20(15-4-2-3-5-16(15)22)26-10-8-25(9-11-26)13-19(28)24-18-7-6-14(27(30)31)12-17(18)23/h2-7,12,20H,8-11,13H2,1H3,(H,24,28).
What are the key properties of methyl 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate?
methyl 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate has a molecular weight of 481.34 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate is sourced from PubChem (CID 46687858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).