2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;hydron;dichloride

C21H29Cl3N2O2 — CID 24883432

IUPAC2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;hydron;dichloride
SMILESOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.[Cl-].[Cl-].[H+].[H+]
InChIInChI=1S/C21H27ClN2O2.2ClH/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25;;/h1-9,21,25H,10-17H2;2*1H
InChIKeyANOMHKZSQFYSBR-UHFFFAOYSA-N
MW447.83 g/mol
LogP-2.71
Rot. Bonds8

About 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;hydron;dichloride

2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;hydron;dichloride (PubChem CID 24883432) has the molecular formula C21H29Cl3N2O2 and a molecular weight of 447.83 g/mol. Its IUPAC name is 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;hydron;dichloride.

Molecular Properties

Compound Name2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;hydron;dichloride
PubChem CID24883432
Molecular FormulaC21H29Cl3N2O2
Molecular Weight447.83 g/mol
Exact Mass446.13
IUPAC Name2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;hydron;dichloride
SMILESOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.[Cl-].[Cl-].[H+].[H+]
InChIInChI=1S/C21H27ClN2O2.2ClH/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25;;/h1-9,21,25H,10-17H2;2*1H
InChIKeyANOMHKZSQFYSBR-UHFFFAOYSA-N
XLogP-2.71
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.83
LogP ≤ 5-2.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;hydron;dichloride?
The IUPAC name of 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;hydron;dichloride (CID 24883432) is 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;hydron;dichloride.
What is the SMILES notation for 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;hydron;dichloride?
The canonical SMILES for 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;hydron;dichloride is OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.[Cl-].[Cl-].[H+].[H+].
What is the InChIKey of 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;hydron;dichloride?
The InChIKey is ANOMHKZSQFYSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2.2ClH/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25;;/h1-9,21,25H,10-17H2;2*1H.
What are the key properties of 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;hydron;dichloride?
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;hydron;dichloride has a molecular weight of 447.83 g/mol, XLogP of -2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;hydron;dichloride is sourced from PubChem (CID 24883432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).