(4-nitrophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone

C14H19N3O3 — CID 764416

IUPAC(4-nitrophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H19N3O3/c1-11(2)15-7-9-16(10-8-15)14(18)12-3-5-13(6-4-12)17(19)20/h3-6,11H,7-10H2,1-2H3
InChIKeyQWBHWBJUYFMXHS-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.76
Rot. Bonds3

About (4-nitrophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone

(4-nitrophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 764416) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (4-nitrophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID764416
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(4-nitrophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H19N3O3/c1-11(2)15-7-9-16(10-8-15)14(18)12-3-5-13(6-4-12)17(19)20/h3-6,11H,7-10H2,1-2H3
InChIKeyQWBHWBJUYFMXHS-UHFFFAOYSA-N
XLogP1.76
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.76
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-nitrophenyl)-(4-propan-2-ylpiperazin-1-yl)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-nitrophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (4-nitrophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone (CID 764416) is (4-nitrophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-nitrophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (4-nitrophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (4-nitrophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is QWBHWBJUYFMXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-11(2)15-7-9-16(10-8-15)14(18)12-3-5-13(6-4-12)17(19)20/h3-6,11H,7-10H2,1-2H3.
What are the key properties of (4-nitrophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
(4-nitrophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 277.32 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 764416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).