3-[4-[3-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propan-1-ol;dihydrochloride

C22H28Cl4N2O — CID 70693450

IUPAC3-[4-[3-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propan-1-ol;dihydrochloride
SMILESCl.Cl.OCCCN1CCN(C2CC(c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1
InChIInChI=1S/C22H26Cl2N2O.2ClH/c23-20-7-6-16(14-21(20)24)19-15-22(18-5-2-1-4-17(18)19)26-11-9-25(10-12-26)8-3-13-27;;/h1-2,4-7,14,19,22,27H,3,8-13,15H2;2*1H
InChIKeyZOMNGXWLGMNFFG-UHFFFAOYSA-N
MW478.29 g/mol
LogP5.41
Rot. Bonds5

About 3-[4-[3-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propan-1-ol;dihydrochloride

3-[4-[3-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propan-1-ol;dihydrochloride (PubChem CID 70693450) has the molecular formula C22H28Cl4N2O and a molecular weight of 478.29 g/mol. Its IUPAC name is 3-[4-[3-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propan-1-ol;dihydrochloride.

Molecular Properties

Compound Name3-[4-[3-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propan-1-ol;dihydrochloride
PubChem CID70693450
Molecular FormulaC22H28Cl4N2O
Molecular Weight478.29 g/mol
Exact Mass476.10
IUPAC Name3-[4-[3-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propan-1-ol;dihydrochloride
SMILESCl.Cl.OCCCN1CCN(C2CC(c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1
InChIInChI=1S/C22H26Cl2N2O.2ClH/c23-20-7-6-16(14-21(20)24)19-15-22(18-5-2-1-4-17(18)19)26-11-9-25(10-12-26)8-3-13-27;;/h1-2,4-7,14,19,22,27H,3,8-13,15H2;2*1H
InChIKeyZOMNGXWLGMNFFG-UHFFFAOYSA-N
XLogP5.41
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.29
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propan-1-ol;dihydrochloride?
The IUPAC name of 3-[4-[3-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propan-1-ol;dihydrochloride (CID 70693450) is 3-[4-[3-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propan-1-ol;dihydrochloride.
What is the SMILES notation for 3-[4-[3-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propan-1-ol;dihydrochloride?
The canonical SMILES for 3-[4-[3-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propan-1-ol;dihydrochloride is Cl.Cl.OCCCN1CCN(C2CC(c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1.
What is the InChIKey of 3-[4-[3-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propan-1-ol;dihydrochloride?
The InChIKey is ZOMNGXWLGMNFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O.2ClH/c23-20-7-6-16(14-21(20)24)19-15-22(18-5-2-1-4-17(18)19)26-11-9-25(10-12-26)8-3-13-27;;/h1-2,4-7,14,19,22,27H,3,8-13,15H2;2*1H.
What are the key properties of 3-[4-[3-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propan-1-ol;dihydrochloride?
3-[4-[3-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propan-1-ol;dihydrochloride has a molecular weight of 478.29 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propan-1-ol;dihydrochloride is sourced from PubChem (CID 70693450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).