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

C18H18ClN3O4 — CID 2870670

IUPAC2-(4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H18ClN3O4/c19-14-1-7-17(8-2-14)26-13-18(23)21-11-9-20(10-12-21)15-3-5-16(6-4-15)22(24)25/h1-8H,9-13H2
InChIKeyPEGBEECBBAZQRZ-UHFFFAOYSA-N
MW375.81 g/mol
LogP2.98
Rot. Bonds5

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

2-(4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 2870670) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID2870670
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name2-(4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H18ClN3O4/c19-14-1-7-17(8-2-14)26-13-18(23)21-11-9-20(10-12-21)15-3-5-16(6-4-15)22(24)25/h1-8H,9-13H2
InChIKeyPEGBEECBBAZQRZ-UHFFFAOYSA-N
XLogP2.98
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-chlorophenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline
CID 2894562
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-chloro-2-nitrophenoxy)acetamide
CID 164946774
2-(3-chloro-4-fluorophenoxy)-N-(4-morpholin-4-ylphenyl)acetamide
CID 4880796
2-(4-chlorophenoxy)-N-(2-morpholinophenyl)propionamide
CID 16321487
2-(2,4-dichlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 662966
1-[(2-Chlorophenoxy)acetyl]-4-(4-fluorophenyl)piperazine
CID 716264
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-nitrophenoxy)acetamide
CID 2946222
2-(4-Chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 2951236
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)acetamide
CID 646744
1-[(2-Chlorophenoxy)acetyl]-4-(2-fluorophenyl)piperazine
CID 977705
2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 1086059
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-ethoxyphenyl)acetamide
CID 1091403

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 2870670) is 2-(4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is O=C(COc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is PEGBEECBBAZQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c19-14-1-7-17(8-2-14)26-13-18(23)21-11-9-20(10-12-21)15-3-5-16(6-4-15)22(24)25/h1-8H,9-13H2.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 375.81 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2870670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).