2-[2-(1,3-dihydro-2-benzofuran-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine;dihydrochloride

C21H28Cl2N2O2 — CID 23210053

IUPAC2-[2-(1,3-dihydro-2-benzofuran-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine;dihydrochloride
SMILESCOc1ccc(N2CCNCC2CCC2OCc3ccccc32)cc1.Cl.Cl
InChIInChI=1S/C21H26N2O2.2ClH/c1-24-19-9-6-17(7-10-19)23-13-12-22-14-18(23)8-11-21-20-5-3-2-4-16(20)15-25-21;;/h2-7,9-10,18,21-22H,8,11-15H2,1H3;2*1H
InChIKeyKDPYPCDHCDPBPA-UHFFFAOYSA-N
MW411.37 g/mol
LogP4.37
Rot. Bonds5

About 2-[2-(1,3-dihydro-2-benzofuran-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine;dihydrochloride

2-[2-(1,3-dihydro-2-benzofuran-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine;dihydrochloride (PubChem CID 23210053) has the molecular formula C21H28Cl2N2O2 and a molecular weight of 411.37 g/mol. Its IUPAC name is 2-[2-(1,3-dihydro-2-benzofuran-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine;dihydrochloride.

Molecular Properties

Compound Name2-[2-(1,3-dihydro-2-benzofuran-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine;dihydrochloride
PubChem CID23210053
Molecular FormulaC21H28Cl2N2O2
Molecular Weight411.37 g/mol
Exact Mass410.15
IUPAC Name2-[2-(1,3-dihydro-2-benzofuran-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine;dihydrochloride
SMILESCOc1ccc(N2CCNCC2CCC2OCc3ccccc32)cc1.Cl.Cl
InChIInChI=1S/C21H26N2O2.2ClH/c1-24-19-9-6-17(7-10-19)23-13-12-22-14-18(23)8-11-21-20-5-3-2-4-16(20)15-25-21;;/h2-7,9-10,18,21-22H,8,11-15H2,1H3;2*1H
InChIKeyKDPYPCDHCDPBPA-UHFFFAOYSA-N
XLogP4.37
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dihydro-2-benzofuran-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine;dihydrochloride?
The IUPAC name of 2-[2-(1,3-dihydro-2-benzofuran-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine;dihydrochloride (CID 23210053) is 2-[2-(1,3-dihydro-2-benzofuran-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine;dihydrochloride.
What is the SMILES notation for 2-[2-(1,3-dihydro-2-benzofuran-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine;dihydrochloride?
The canonical SMILES for 2-[2-(1,3-dihydro-2-benzofuran-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine;dihydrochloride is COc1ccc(N2CCNCC2CCC2OCc3ccccc32)cc1.Cl.Cl.
What is the InChIKey of 2-[2-(1,3-dihydro-2-benzofuran-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine;dihydrochloride?
The InChIKey is KDPYPCDHCDPBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2.2ClH/c1-24-19-9-6-17(7-10-19)23-13-12-22-14-18(23)8-11-21-20-5-3-2-4-16(20)15-25-21;;/h2-7,9-10,18,21-22H,8,11-15H2,1H3;2*1H.
What are the key properties of 2-[2-(1,3-dihydro-2-benzofuran-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine;dihydrochloride?
2-[2-(1,3-dihydro-2-benzofuran-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine;dihydrochloride has a molecular weight of 411.37 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dihydro-2-benzofuran-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine;dihydrochloride is sourced from PubChem (CID 23210053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).