1-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanol

C21H25N3O3 — CID 5344976

IUPAC1-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CN2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O3/c25-21(19-8-10-20(11-9-19)24(26)27)17-23-15-13-22(14-16-23)12-4-7-18-5-2-1-3-6-18/h1-11,21,25H,12-17H2/b7-4+
InChIKeyOPZYKJXPYQSPLO-QPJJXVBHSA-N
MW367.45 g/mol
LogP2.96
Rot. Bonds7

About 1-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanol

1-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanol (PubChem CID 5344976) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanol
PubChem CID5344976
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CN2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O3/c25-21(19-8-10-20(11-9-19)24(26)27)17-23-15-13-22(14-16-23)12-4-7-18-5-2-1-3-6-18/h1-11,21,25H,12-17H2/b7-4+
InChIKeyOPZYKJXPYQSPLO-QPJJXVBHSA-N
XLogP2.96
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.96
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

(RS)-Nifenalol
CID 6317
Benzenemethanol, alpha-(((1-methylethyl)amino)methyl)-4-nitro-, monohydrochloride
CID 6316
1-(3-Nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol
CID 547333
2-(4-Benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 2877382
1-p-Aminophenyl-2-(4-benzyl-piperidin-1-yl)-propan-1-ol
CID 22449936
1-(4-Bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol
CID 76286346
[2-Hydroxy-2-(4-nitrophenyl)ethyl] piperidine-1-carbodithioate
CID 2930564
1-Phenyl-2-(4-phenylpiperazino)-1-ethanol
CID 247570
2-Morpholin-4-yl-1-(4-nitrophenyl)ethanol
CID 4061457
4-Nitro-alpha-(nitromethyl)benzenemethanol
CID 10867584
2-Benzylamino-1-(4-nitro-phenyl)-ethanol
CID 2735476
(R)-1-Para-Nitro-Phenyl-2-Azido-Ethanol
CID 11481186

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanol?
The IUPAC name of 1-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanol (CID 5344976) is 1-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 1-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanol?
The canonical SMILES for 1-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanol is O=[N+]([O-])c1ccc(C(O)CN2CCN(C/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanol?
The InChIKey is OPZYKJXPYQSPLO-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-21(19-8-10-20(11-9-19)24(26)27)17-23-15-13-22(14-16-23)12-4-7-18-5-2-1-3-6-18/h1-11,21,25H,12-17H2/b7-4+.
What are the key properties of 1-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanol?
1-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanol has a molecular weight of 367.45 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 5344976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).