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

C25H27N3O3 — CID 10319822

IUPAC2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H27N3O3/c29-24(20-11-13-23(14-12-20)28(30)31)19-26-15-17-27(18-16-26)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24-25,29H,15-19H2
InChIKeyZXTNONCDSXTESH-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.04
Rot. Bonds7

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

2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol (PubChem CID 10319822) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
PubChem CID10319822
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H27N3O3/c29-24(20-11-13-23(14-12-20)28(30)31)19-26-15-17-27(18-16-26)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24-25,29H,15-19H2
InChIKeyZXTNONCDSXTESH-UHFFFAOYSA-N
XLogP4.04
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.04
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-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 2877382
(1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol
CID 28746869
2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 82215931
2-(4-benzhydrylpiperazin-1-yl)-N-(4-nitrophenyl)acetamide
CID 22198313
4-benzhydryl-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 2933426
1-(2,2-diphenylethyl)-4-(4-nitrophenyl)piperazine
CID 2845900
1-(4-benzhydrylpiperazin-1-yl)butan-2-ol
CID 20795195
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
(2S)-3-(4-benzhydrylpiperazin-1-yl)-1,1,1-trifluoropropan-2-ol
CID 6975605
2-(4-benzhydrylpiperazin-1-yl)-1-cyclohexa-1,5-dien-1-ylethanol
CID 58465527
3-(4-nitrophenyl)-1-phenylbutane-1,3-diol
CID 70228127

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol (CID 10319822) is 2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol is O=[N+]([O-])c1ccc(C(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol?
The InChIKey is ZXTNONCDSXTESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-24(20-11-13-23(14-12-20)28(30)31)19-26-15-17-27(18-16-26)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24-25,29H,15-19H2.
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol?
2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol has a molecular weight of 417.51 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 10319822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).