2-(4-chloro-5-methyl-2-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone

C20H21Cl2N3O4 — CID 22264275

IUPAC2-(4-chloro-5-methyl-2-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H21Cl2N3O4/c1-14-10-19(18(25(27)28)11-17(14)22)29-13-20(26)24-8-6-23(7-9-24)12-15-2-4-16(21)5-3-15/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyKZRQATUHRMXUNG-UHFFFAOYSA-N
MW438.31 g/mol
LogP3.93
Rot. Bonds6

About 2-(4-chloro-5-methyl-2-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone

2-(4-chloro-5-methyl-2-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 22264275) has the molecular formula C20H21Cl2N3O4 and a molecular weight of 438.31 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-2-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-2-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID22264275
Molecular FormulaC20H21Cl2N3O4
Molecular Weight438.31 g/mol
Exact Mass437.09
IUPAC Name2-(4-chloro-5-methyl-2-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H21Cl2N3O4/c1-14-10-19(18(25(27)28)11-17(14)22)29-13-20(26)24-8-6-23(7-9-24)12-15-2-4-16(21)5-3-15/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyKZRQATUHRMXUNG-UHFFFAOYSA-N
XLogP3.93
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 53.93
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

2-(2-chloro-4-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22263902
2-(2-acetyl-4-methyl-6-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264457
2-(2-amino-3-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264286
5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-2-nitrobenzaldehyde
CID 22263659
2-(4-bromo-2-chloro-6-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22263907
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 9226378
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-nitro-3-(trifluoromethyl)phenoxy]ethanone
CID 22264372
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone
CID 22263882
2-(3-amino-2-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264376
4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid
CID 22265114
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
CID 22264972
2-[2,6-bis(hydroxymethyl)-4-methylphenoxy]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264424

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-2-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-5-methyl-2-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone (CID 22264275) is 2-(4-chloro-5-methyl-2-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-5-methyl-2-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-5-methyl-2-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone is Cc1cc(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-(4-chloro-5-methyl-2-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is KZRQATUHRMXUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O4/c1-14-10-19(18(25(27)28)11-17(14)22)29-13-20(26)24-8-6-23(7-9-24)12-15-2-4-16(21)5-3-15/h2-5,10-11H,6-9,12-13H2,1H3.
What are the key properties of 2-(4-chloro-5-methyl-2-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
2-(4-chloro-5-methyl-2-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 438.31 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-2-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 22264275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).