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

C18H18ClN3O3 — CID 2870850

IUPAC2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H18ClN3O3/c19-15-3-1-14(2-4-15)13-18(23)21-11-9-20(10-12-21)16-5-7-17(8-6-16)22(24)25/h1-8H,9-13H2
InChIKeyURGJMFPKQVAGQD-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.14
Rot. Bonds4

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

2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 2870850) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID2870850
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H18ClN3O3/c19-15-3-1-14(2-4-15)13-18(23)21-11-9-20(10-12-21)16-5-7-17(8-6-16)22(24)25/h1-8H,9-13H2
InChIKeyURGJMFPKQVAGQD-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': 'anil_di_alk_A(478)', '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-methoxyphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2839448
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
3-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 4587411
2-(4-bromophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 94826197
2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 5042331
2-(5-chloro-1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 110620099
N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
CID 2957852
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 2971175
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 9372643
4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
CID 17299706

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 2870850) is 2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is URGJMFPKQVAGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c19-15-3-1-14(2-4-15)13-18(23)21-11-9-20(10-12-21)16-5-7-17(8-6-16)22(24)25/h1-8H,9-13H2.
What are the key properties of 2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]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 2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2870850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).