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

C15H22N4O2 — CID 66201068

IUPAC1-[1-[1-(2-nitrophenyl)ethyl]azetidin-3-yl]piperazine
SMILESCC(c1ccccc1[N+](=O)[O-])N1CC(N2CCNCC2)C1
InChIInChI=1S/C15H22N4O2/c1-12(14-4-2-3-5-15(14)19(20)21)18-10-13(11-18)17-8-6-16-7-9-17/h2-5,12-13,16H,6-11H2,1H3
InChIKeyZDVPKUWPBGIOQZ-UHFFFAOYSA-N
MW290.37 g/mol
LogP1.25
Rot. Bonds4

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

1-[1-[1-(2-nitrophenyl)ethyl]azetidin-3-yl]piperazine (PubChem CID 66201068) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-[1-[1-(2-nitrophenyl)ethyl]azetidin-3-yl]piperazine.

Molecular Properties

Compound Name1-[1-[1-(2-nitrophenyl)ethyl]azetidin-3-yl]piperazine
PubChem CID66201068
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name1-[1-[1-(2-nitrophenyl)ethyl]azetidin-3-yl]piperazine
SMILESCC(c1ccccc1[N+](=O)[O-])N1CC(N2CCNCC2)C1
InChIInChI=1S/C15H22N4O2/c1-12(14-4-2-3-5-15(14)19(20)21)18-10-13(11-18)17-8-6-16-7-9-17/h2-5,12-13,16H,6-11H2,1H3
InChIKeyZDVPKUWPBGIOQZ-UHFFFAOYSA-N
XLogP1.25
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.25
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-[1-[1-(2-nitrophenyl)ethyl]azetidin-3-yl]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-[(1R)-1-(2-nitrophenyl)ethyl]piperazine
CID 93464471
1-[(R)-cyclopropyl-(2-nitrophenyl)methyl]piperazine
CID 171285254
1-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine
CID 171304232
1-[(R)-cyclopropyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171285255
1-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171304233
1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine
CID 171272628
1-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]piperazine
CID 66201448
1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171272631
1-[(1S)-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine
CID 171278173
1-[(1S)-2-cyclopropyl-1-(2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171272643
N-methyl-1-[1-[1-(2-nitrophenyl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119922075
1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171272637

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(2-nitrophenyl)ethyl]azetidin-3-yl]piperazine?
The IUPAC name of 1-[1-[1-(2-nitrophenyl)ethyl]azetidin-3-yl]piperazine (CID 66201068) is 1-[1-[1-(2-nitrophenyl)ethyl]azetidin-3-yl]piperazine.
What is the SMILES notation for 1-[1-[1-(2-nitrophenyl)ethyl]azetidin-3-yl]piperazine?
The canonical SMILES for 1-[1-[1-(2-nitrophenyl)ethyl]azetidin-3-yl]piperazine is CC(c1ccccc1[N+](=O)[O-])N1CC(N2CCNCC2)C1.
What is the InChIKey of 1-[1-[1-(2-nitrophenyl)ethyl]azetidin-3-yl]piperazine?
The InChIKey is ZDVPKUWPBGIOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-12(14-4-2-3-5-15(14)19(20)21)18-10-13(11-18)17-8-6-16-7-9-17/h2-5,12-13,16H,6-11H2,1H3.
What are the key properties of 1-[1-[1-(2-nitrophenyl)ethyl]azetidin-3-yl]piperazine?
1-[1-[1-(2-nitrophenyl)ethyl]azetidin-3-yl]piperazine has a molecular weight of 290.37 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(2-nitrophenyl)ethyl]azetidin-3-yl]piperazine is sourced from PubChem (CID 66201068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).