1-[2-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride

C22H30Cl2N2O — CID 68927068

IUPAC1-[2-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride
SMILESCc1cc(C)cc(COC2Cc3ccccc3C2N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C22H28N2O.2ClH/c1-16-11-17(2)13-18(12-16)15-25-21-14-19-5-3-4-6-20(19)22(21)24-9-7-23-8-10-24;;/h3-6,11-13,21-23H,7-10,14-15H2,1-2H3;2*1H
InChIKeyYGHURTYHHFDEHK-UHFFFAOYSA-N
MW409.40 g/mol
LogP4.23
Rot. Bonds4

About 1-[2-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride

1-[2-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride (PubChem CID 68927068) has the molecular formula C22H30Cl2N2O and a molecular weight of 409.40 g/mol. Its IUPAC name is 1-[2-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[2-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride
PubChem CID68927068
Molecular FormulaC22H30Cl2N2O
Molecular Weight409.40 g/mol
Exact Mass408.17
IUPAC Name1-[2-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride
SMILESCc1cc(C)cc(COC2Cc3ccccc3C2N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C22H28N2O.2ClH/c1-16-11-17(2)13-18(12-16)15-25-21-14-19-5-3-4-6-20(19)22(21)24-9-7-23-8-10-24;;/h3-6,11-13,21-23H,7-10,14-15H2,1-2H3;2*1H
InChIKeyYGHURTYHHFDEHK-UHFFFAOYSA-N
XLogP4.23
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride?
The IUPAC name of 1-[2-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride (CID 68927068) is 1-[2-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[2-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride?
The canonical SMILES for 1-[2-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride is Cc1cc(C)cc(COC2Cc3ccccc3C2N2CCNCC2)c1.Cl.Cl.
What is the InChIKey of 1-[2-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride?
The InChIKey is YGHURTYHHFDEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O.2ClH/c1-16-11-17(2)13-18(12-16)15-25-21-14-19-5-3-4-6-20(19)22(21)24-9-7-23-8-10-24;;/h3-6,11-13,21-23H,7-10,14-15H2,1-2H3;2*1H.
What are the key properties of 1-[2-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride?
1-[2-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride has a molecular weight of 409.40 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride is sourced from PubChem (CID 68927068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).