2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1,2-diphenylethanol;hydrochloride

C25H28ClN3O3 — CID 90668369

IUPAC2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1,2-diphenylethanol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CN2CCN(C(c3ccccc3)C(O)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H27N3O3.ClH/c29-25(22-9-5-2-6-10-22)24(21-7-3-1-4-8-21)27-17-15-26(16-18-27)19-20-11-13-23(14-12-20)28(30)31;/h1-14,24-25,29H,15-19H2;1H
InChIKeySBGNBRXSFSVFMB-UHFFFAOYSA-N
MW453.97 g/mol
LogP4.61
Rot. Bonds7

About 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1,2-diphenylethanol;hydrochloride

2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1,2-diphenylethanol;hydrochloride (PubChem CID 90668369) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1,2-diphenylethanol;hydrochloride.

Molecular Properties

Compound Name2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1,2-diphenylethanol;hydrochloride
PubChem CID90668369
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1,2-diphenylethanol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CN2CCN(C(c3ccccc3)C(O)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H27N3O3.ClH/c29-25(22-9-5-2-6-10-22)24(21-7-3-1-4-8-21)27-17-15-26(16-18-27)19-20-11-13-23(14-12-20)28(30)31;/h1-14,24-25,29H,15-19H2;1H
InChIKeySBGNBRXSFSVFMB-UHFFFAOYSA-N
XLogP4.61
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.61
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'}

Analyze 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1,2-diphenylethanol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1,2-diphenylethanol;hydrochloride?
The IUPAC name of 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1,2-diphenylethanol;hydrochloride (CID 90668369) is 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1,2-diphenylethanol;hydrochloride.
What is the SMILES notation for 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1,2-diphenylethanol;hydrochloride?
The canonical SMILES for 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1,2-diphenylethanol;hydrochloride is Cl.O=[N+]([O-])c1ccc(CN2CCN(C(c3ccccc3)C(O)c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1,2-diphenylethanol;hydrochloride?
The InChIKey is SBGNBRXSFSVFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3.ClH/c29-25(22-9-5-2-6-10-22)24(21-7-3-1-4-8-21)27-17-15-26(16-18-27)19-20-11-13-23(14-12-20)28(30)31;/h1-14,24-25,29H,15-19H2;1H.
What are the key properties of 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1,2-diphenylethanol;hydrochloride?
2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1,2-diphenylethanol;hydrochloride has a molecular weight of 453.97 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1,2-diphenylethanol;hydrochloride is sourced from PubChem (CID 90668369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).