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

C18H21N3O3 — CID 3466603

IUPAC1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C18H21N3O3/c22-18(15-6-8-17(9-7-15)21(23)24)14-19-10-12-20(13-11-19)16-4-2-1-3-5-16/h1-9,18,22H,10-14H2
InChIKeyGTXQPKMVXFQXLR-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.45
Rot. Bonds5

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

1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol (PubChem CID 3466603) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol
PubChem CID3466603
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C18H21N3O3/c22-18(15-6-8-17(9-7-15)21(23)24)14-19-10-12-20(13-11-19)16-4-2-1-3-5-16/h1-9,18,22H,10-14H2
InChIKeyGTXQPKMVXFQXLR-UHFFFAOYSA-N
XLogP2.45
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
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

2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 2877382
2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 10319822
1-(2,2-diphenylethyl)-4-(4-nitrophenyl)piperazine
CID 2845900
2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 82215931
(1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
CID 6952641
(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66710890
3-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]phenol
CID 110880205
(1R)-1-(4-ethoxyphenyl)-2-(4-phenylpiperazin-1-yl)ethanol
CID 95104653
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
N-[2-[4-[1-hydroxy-2-(4-phenylpiperazin-1-yl)ethyl]phenyl]ethyl]acetamide
CID 139880412
2-(4-phenylpiperazin-1-yl)-1-pyridin-3-ylethanol
CID 3044988
N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9347535

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol?
The IUPAC name of 1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol (CID 3466603) is 1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol.
What is the SMILES notation for 1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol?
The canonical SMILES for 1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol is O=[N+]([O-])c1ccc(C(O)CN2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol?
The InChIKey is GTXQPKMVXFQXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-18(15-6-8-17(9-7-15)21(23)24)14-19-10-12-20(13-11-19)16-4-2-1-3-5-16/h1-9,18,22H,10-14H2.
What are the key properties of 1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol?
1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol has a molecular weight of 327.38 g/mol, XLogP of 2.45, 5 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-phenylpiperazin-1-yl)ethanol is sourced from PubChem (CID 3466603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).