2-[2-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride

C21H28Cl3N3O2 — CID 3068842

IUPAC2-[2-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride
SMILESCl.Cl.NC(=O)COCCN1CCN(C(c2ccccc2)c2ccccc2Cl)CC1
InChIInChI=1S/C21H26ClN3O2.2ClH/c22-19-9-5-4-8-18(19)21(17-6-2-1-3-7-17)25-12-10-24(11-13-25)14-15-27-16-20(23)26;;/h1-9,21H,10-16H2,(H2,23,26);2*1H
InChIKeyBVEGZCCXLGIBTK-UHFFFAOYSA-N
MW460.83 g/mol
LogP3.39
Rot. Bonds8

About 2-[2-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride

2-[2-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride (PubChem CID 3068842) has the molecular formula C21H28Cl3N3O2 and a molecular weight of 460.83 g/mol. Its IUPAC name is 2-[2-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[2-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride
PubChem CID3068842
Molecular FormulaC21H28Cl3N3O2
Molecular Weight460.83 g/mol
Exact Mass459.12
IUPAC Name2-[2-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride
SMILESCl.Cl.NC(=O)COCCN1CCN(C(c2ccccc2)c2ccccc2Cl)CC1
InChIInChI=1S/C21H26ClN3O2.2ClH/c22-19-9-5-4-8-18(19)21(17-6-2-1-3-7-17)25-12-10-24(11-13-25)14-15-27-16-20(23)26;;/h1-9,21H,10-16H2,(H2,23,26);2*1H
InChIKeyBVEGZCCXLGIBTK-UHFFFAOYSA-N
XLogP3.39
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.83
LogP ≤ 53.39
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-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride?
The IUPAC name of 2-[2-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride (CID 3068842) is 2-[2-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride.
What is the SMILES notation for 2-[2-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride?
The canonical SMILES for 2-[2-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride is Cl.Cl.NC(=O)COCCN1CCN(C(c2ccccc2)c2ccccc2Cl)CC1.
What is the InChIKey of 2-[2-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride?
The InChIKey is BVEGZCCXLGIBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2.2ClH/c22-19-9-5-4-8-18(19)21(17-6-2-1-3-7-17)25-12-10-24(11-13-25)14-15-27-16-20(23)26;;/h1-9,21H,10-16H2,(H2,23,26);2*1H.
What are the key properties of 2-[2-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride?
2-[2-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride has a molecular weight of 460.83 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride is sourced from PubChem (CID 3068842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).