2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone

C19H20ClN3O4 — CID 2967642

IUPAC2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20ClN3O4/c1-27-16-6-7-17(18(13-16)23(25)26)21-8-10-22(11-9-21)19(24)12-14-2-4-15(20)5-3-14/h2-7,13H,8-12H2,1H3
InChIKeyYGHYYJQLFQXVJL-UHFFFAOYSA-N
MW389.84 g/mol
LogP3.15
Rot. Bonds5

About 2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone

2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 2967642) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID2967642
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20ClN3O4/c1-27-16-6-7-17(18(13-16)23(25)26)21-8-10-22(11-9-21)19(24)12-14-2-4-15(20)5-3-14/h2-7,13H,8-12H2,1H3
InChIKeyYGHYYJQLFQXVJL-UHFFFAOYSA-N
XLogP3.15
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-1-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 113077817
1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 113080214
2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 4878382
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92672754
4-(4-chloro-2-nitrophenyl)-N-[3-(4-methoxyphenyl)propyl]piperazine-1-carboxamide
CID 55912843
4-(4-chloro-2-nitrophenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 55411358
2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 46469171
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 3943930
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 17091568
2-(4-methoxyphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2839448
1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 113079882
1-[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]-2-(3-chlorophenyl)ethanone
CID 133324803

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone (CID 2967642) is 2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is YGHYYJQLFQXVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-27-16-6-7-17(18(13-16)23(25)26)21-8-10-22(11-9-21)19(24)12-14-2-4-15(20)5-3-14/h2-7,13H,8-12H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 389.84 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2967642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).