1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine

C14H20N4O2 — CID 66201551

IUPAC1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccccc1CN1CCN(C2CNC2)CC1
InChIInChI=1S/C14H20N4O2/c19-18(20)14-4-2-1-3-12(14)11-16-5-7-17(8-6-16)13-9-15-10-13/h1-4,13,15H,5-11H2
InChIKeyWMUPGXXAYVWSCA-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.68
Rot. Bonds4

About 1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine

1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine (PubChem CID 66201551) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine
PubChem CID66201551
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccccc1CN1CCN(C2CNC2)CC1
InChIInChI=1S/C14H20N4O2/c19-18(20)14-4-2-1-3-12(14)11-16-5-7-17(8-6-16)13-9-15-10-13/h1-4,13,15H,5-11H2
InChIKeyWMUPGXXAYVWSCA-UHFFFAOYSA-N
XLogP0.68
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine 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-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 90483557
1-(azetidin-3-yl)-4-(2-nitrophenyl)piperazine
CID 66202975
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 98134363
1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 2902564
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol
CID 80702501
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 99735157
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 2900084
1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 785844

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine (CID 66201551) is 1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine is O=[N+]([O-])c1ccccc1CN1CCN(C2CNC2)CC1.
What is the InChIKey of 1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine?
The InChIKey is WMUPGXXAYVWSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c19-18(20)14-4-2-1-3-12(14)11-16-5-7-17(8-6-16)13-9-15-10-13/h1-4,13,15H,5-11H2.
What are the key properties of 1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine?
1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine has a molecular weight of 276.34 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 66201551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).