4-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-3-nitrobenzonitrile

C16H22N4O3 — CID 133486516

IUPAC4-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-3-nitrobenzonitrile
SMILESCC1CN(CC(C)(C)O)CCN1c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O3/c1-12-10-18(11-16(2,3)21)6-7-19(12)14-5-4-13(9-17)8-15(14)20(22)23/h4-5,8,12,21H,6-7,10-11H2,1-3H3
InChIKeyQSFOLFMOVZHHEA-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.75
Rot. Bonds4

About 4-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-3-nitrobenzonitrile

4-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-3-nitrobenzonitrile (PubChem CID 133486516) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-3-nitrobenzonitrile
PubChem CID133486516
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name4-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-3-nitrobenzonitrile
SMILESCC1CN(CC(C)(C)O)CCN1c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O3/c1-12-10-18(11-16(2,3)21)6-7-19(12)14-5-4-13(9-17)8-15(14)20(22)23/h4-5,8,12,21H,6-7,10-11H2,1-3H3
InChIKeyQSFOLFMOVZHHEA-UHFFFAOYSA-N
XLogP1.75
TPSA93.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-3-nitrobenzonitrile 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-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-3-nitrobenzonitrile?
The IUPAC name of 4-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-3-nitrobenzonitrile (CID 133486516) is 4-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-3-nitrobenzonitrile is CC1CN(CC(C)(C)O)CCN1c1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-3-nitrobenzonitrile?
The InChIKey is QSFOLFMOVZHHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-12-10-18(11-16(2,3)21)6-7-19(12)14-5-4-13(9-17)8-15(14)20(22)23/h4-5,8,12,21H,6-7,10-11H2,1-3H3.
What are the key properties of 4-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-3-nitrobenzonitrile?
4-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-3-nitrobenzonitrile has a molecular weight of 318.38 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-3-nitrobenzonitrile is sourced from PubChem (CID 133486516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).