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

C18H21N3O3 — CID 3466603

IUPAC1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol
SMILESC1CN(CCN1CC(C2=CC=C(C=C2)[N+](=O)[O-])O)C3=CC=CC=C3
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
MW327.40 g/mol
LogP2.50
Rot. Bonds4

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 327.40 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 Weight327.40 g/mol
Exact Mass327.16
IUPAC Name1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol
SMILESC1CN(CCN1CC(C2=CC=C(C=C2)[N+](=O)[O-])O)C3=CC=CC=C3
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
XLogP2.50
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity393

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.50
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-Fluorophenyl)-2-[4-(2-fluorophenyl)piperazino]-1-ethanol
CID 2766998
2-(4-Benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 2877382
1-(4-Bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol
CID 76286346
1-Phenyl-2-(4-phenylpiperazino)-1-ethanol
CID 247570
2-Morpholin-4-yl-1-(4-nitrophenyl)ethanol
CID 4061457
2-Benzylamino-1-(4-nitro-phenyl)-ethanol
CID 2735476
[2-[4-[2-(Hydroxymethyl)-4-nitrophenyl]piperazin-1-yl]-5-nitrophenyl]methanol
CID 2728476
3-(4-(4-Fluorophenyl)piperazin-1-yl)-1-phenylpropan-1-ol
CID 10805222
3-(4-(2-Methoxyphenyl)piperazin-1-yl)-1-(4-nitrophenyl)propan-1-ol
CID 10809227
(4-Nitrophenyl)-(1-phenethylpiperidin-4-YL)methanol
CID 11824002
(1S)-1-phenyl-3-(4-phenylpiperazin-1-yl)propan-1-ol
CID 71458565
(1R)-1-phenyl-3-(4-phenylpiperazin-1-yl)propan-1-ol
CID 71460417

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 C1CN(CCN1CC(C2=CC=C(C=C2)[N+](=O)[O-])O)C3=CC=CC=C3.
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 327.40 g/mol, XLogP of 2.50, 4 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).