[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone

C18H18ClN3O3 — CID 1260039

IUPAC[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESCc1ccc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1Cl
InChIInChI=1S/C18H18ClN3O3/c1-13-5-6-15(12-17(13)19)20-7-9-21(10-8-20)18(23)14-3-2-4-16(11-14)22(24)25/h2-6,11-12H,7-10H2,1H3
InChIKeyVAOZHCDIHHFIGB-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.52
Rot. Bonds3

About [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone

[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 1260039) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID1260039
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESCc1ccc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1Cl
InChIInChI=1S/C18H18ClN3O3/c1-13-5-6-15(12-17(13)19)20-7-9-21(10-8-20)18(23)14-3-2-4-16(11-14)22(24)25/h2-6,11-12H,7-10H2,1H3
InChIKeyVAOZHCDIHHFIGB-UHFFFAOYSA-N
XLogP3.52
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.52
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 [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone (CID 1260039) is [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone is Cc1ccc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1Cl.
What is the InChIKey of [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is VAOZHCDIHHFIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-13-5-6-15(12-17(13)19)20-7-9-21(10-8-20)18(23)14-3-2-4-16(11-14)22(24)25/h2-6,11-12H,7-10H2,1H3.
What are the key properties of [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 359.81 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 1260039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).