methyl 2-(2-chlorophenyl)-2-[4-[2-(2-nitrophenoxy)acetyl]piperazin-1-yl]acetate

C21H22ClN3O6 — CID 55473804

IUPACmethyl 2-(2-chlorophenyl)-2-[4-[2-(2-nitrophenoxy)acetyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCN(C(=O)COc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22ClN3O6/c1-30-21(27)20(15-6-2-3-7-16(15)22)24-12-10-23(11-13-24)19(26)14-31-18-9-5-4-8-17(18)25(28)29/h2-9,20H,10-14H2,1H3
InChIKeyKYYMRVXDULBZGM-UHFFFAOYSA-N
MW447.88 g/mol
LogP2.69
Rot. Bonds7

About methyl 2-(2-chlorophenyl)-2-[4-[2-(2-nitrophenoxy)acetyl]piperazin-1-yl]acetate

methyl 2-(2-chlorophenyl)-2-[4-[2-(2-nitrophenoxy)acetyl]piperazin-1-yl]acetate (PubChem CID 55473804) has the molecular formula C21H22ClN3O6 and a molecular weight of 447.88 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-2-[4-[2-(2-nitrophenoxy)acetyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-2-[4-[2-(2-nitrophenoxy)acetyl]piperazin-1-yl]acetate
PubChem CID55473804
Molecular FormulaC21H22ClN3O6
Molecular Weight447.88 g/mol
Exact Mass447.12
IUPAC Namemethyl 2-(2-chlorophenyl)-2-[4-[2-(2-nitrophenoxy)acetyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCN(C(=O)COc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22ClN3O6/c1-30-21(27)20(15-6-2-3-7-16(15)22)24-12-10-23(11-13-24)19(26)14-31-18-9-5-4-8-17(18)25(28)29/h2-9,20H,10-14H2,1H3
InChIKeyKYYMRVXDULBZGM-UHFFFAOYSA-N
XLogP2.69
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 52.69
H-Bond Donors ≤ 50
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

methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate
CID 25471955
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 55563553
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 38390679
1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride
CID 119561422
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 55563816
[(1S)-1-(2-chlorophenyl)ethyl] 2-(2-nitrophenoxy)acetate
CID 7889861
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 71904302
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 134020517
methyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 37140293
1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 108729565
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 31611260
2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 115663609

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorophenyl)-2-[4-[2-(2-nitrophenoxy)acetyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(2-chlorophenyl)-2-[4-[2-(2-nitrophenoxy)acetyl]piperazin-1-yl]acetate (CID 55473804) is methyl 2-(2-chlorophenyl)-2-[4-[2-(2-nitrophenoxy)acetyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-2-[4-[2-(2-nitrophenoxy)acetyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(2-chlorophenyl)-2-[4-[2-(2-nitrophenoxy)acetyl]piperazin-1-yl]acetate is COC(=O)C(c1ccccc1Cl)N1CCN(C(=O)COc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 2-(2-chlorophenyl)-2-[4-[2-(2-nitrophenoxy)acetyl]piperazin-1-yl]acetate?
The InChIKey is KYYMRVXDULBZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O6/c1-30-21(27)20(15-6-2-3-7-16(15)22)24-12-10-23(11-13-24)19(26)14-31-18-9-5-4-8-17(18)25(28)29/h2-9,20H,10-14H2,1H3.
What are the key properties of methyl 2-(2-chlorophenyl)-2-[4-[2-(2-nitrophenoxy)acetyl]piperazin-1-yl]acetate?
methyl 2-(2-chlorophenyl)-2-[4-[2-(2-nitrophenoxy)acetyl]piperazin-1-yl]acetate has a molecular weight of 447.88 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)-2-[4-[2-(2-nitrophenoxy)acetyl]piperazin-1-yl]acetate is sourced from PubChem (CID 55473804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).