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

C18H18ClN3O3 — CID 2971175

IUPAC1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H18ClN3O3/c19-15-5-7-16(8-6-15)20-9-11-21(12-10-20)18(23)13-14-3-1-2-4-17(14)22(24)25/h1-8H,9-13H2
InChIKeyGOZUESNKSNQGFQ-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.14
Rot. Bonds4

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

1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone (PubChem CID 2971175) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
PubChem CID2971175
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H18ClN3O3/c19-15-5-7-16(8-6-15)20-9-11-21(12-10-20)18(23)13-14-3-1-2-4-17(14)22(24)25/h1-8H,9-13H2
InChIKeyGOZUESNKSNQGFQ-UHFFFAOYSA-N
XLogP3.14
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 27799061
1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 785844
2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 5042331
2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850
2-(2-chlorophenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825019
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 33135870
1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 26870152
1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 51252135
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 143237953
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 134020582
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 38388235
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 39572412

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone (CID 2971175) is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone is O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The InChIKey is GOZUESNKSNQGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c19-15-5-7-16(8-6-15)20-9-11-21(12-10-20)18(23)13-14-3-1-2-4-17(14)22(24)25/h1-8H,9-13H2.
What are the key properties of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone has a molecular weight of 359.81 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 2971175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).