1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone

C20H22ClN3O4 — CID 19631259

IUPAC1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone
SMILESCCc1ccc(OCC(=O)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H22ClN3O4/c1-2-15-6-8-16(9-7-15)28-14-19(25)22-10-12-23(13-11-22)20-17(21)4-3-5-18(20)24(26)27/h3-9H,2,10-14H2,1H3
InChIKeyCWGNTSZVSPDEJW-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.54
Rot. Bonds6

About 1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone

1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone (PubChem CID 19631259) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone
PubChem CID19631259
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone
SMILESCCc1ccc(OCC(=O)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H22ClN3O4/c1-2-15-6-8-16(9-7-15)28-14-19(25)22-10-12-23(13-11-22)20-17(21)4-3-5-18(20)24(26)27/h3-9H,2,10-14H2,1H3
InChIKeyCWGNTSZVSPDEJW-UHFFFAOYSA-N
XLogP3.54
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]hexan-1-one
CID 2958691
2-(4-ethylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 22780683
1-[4-(4-ethylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 113075907
2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7330223
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone
CID 26023012
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 55563816
2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
CID 3461803
2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825521
2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825511
2-(4-ethylphenoxy)-1-thiomorpholin-4-ylethanone
CID 143724139
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 22778376
(4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone
CID 22778253

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone?
The IUPAC name of 1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone (CID 19631259) is 1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone?
The canonical SMILES for 1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone is CCc1ccc(OCC(=O)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone?
The InChIKey is CWGNTSZVSPDEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-2-15-6-8-16(9-7-15)28-14-19(25)22-10-12-23(13-11-22)20-17(21)4-3-5-18(20)24(26)27/h3-9H,2,10-14H2,1H3.
What are the key properties of 1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone?
1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone has a molecular weight of 403.87 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone is sourced from PubChem (CID 19631259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).