2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol

C19H23N3O3 — CID 2877382

IUPAC2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H23N3O3/c23-19(17-6-8-18(9-7-17)22(24)25)15-21-12-10-20(11-13-21)14-16-4-2-1-3-5-16/h1-9,19,23H,10-15H2
InChIKeyNOOZVSMQWFDGGH-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.45
Rot. Bonds6

About 2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol

2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol (PubChem CID 2877382) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
PubChem CID2877382
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H23N3O3/c23-19(17-6-8-18(9-7-17)22(24)25)15-21-12-10-20(11-13-21)14-16-4-2-1-3-5-16/h1-9,19,23H,10-15H2
InChIKeyNOOZVSMQWFDGGH-UHFFFAOYSA-N
XLogP2.45
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.45
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'}

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Related Compounds

1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol
CID 3466603
2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 10319822
(1S)-2-(4-benzylpiperazin-1-yl)-1-phenylethanol;dihydrochloride
CID 69054522
2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 82215931
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
1-phenyl-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanol
CID 111462476
1-(3-nitrophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanol
CID 75441823
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
(1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol
CID 6952643
(1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one
CID 101419386
N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine
CID 781474

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol (CID 2877382) is 2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol is O=[N+]([O-])c1ccc(C(O)CN2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol?
The InChIKey is NOOZVSMQWFDGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c23-19(17-6-8-18(9-7-17)22(24)25)15-21-12-10-20(11-13-21)14-16-4-2-1-3-5-16/h1-9,19,23H,10-15H2.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol?
2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol has a molecular weight of 341.41 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 2877382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).