1-[(3R,4S)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride

C20H24Br2Cl2N2O2 — CID 68922966

IUPAC1-[(3R,4S)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride
SMILESBrc1cc(Br)cc(CO[C@H]2COc3ccccc3[C@@H]2N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C20H22Br2N2O2.2ClH/c21-15-9-14(10-16(22)11-15)12-25-19-13-26-18-4-2-1-3-17(18)20(19)24-7-5-23-6-8-24;;/h1-4,9-11,19-20,23H,5-8,12-13H2;2*1H/t19-,20-;;/m0../s1
InChIKeyPFFVJZLSBUDGER-TULUPMBKSA-N
MW555.14 g/mol
LogP4.98
Rot. Bonds4

About 1-[(3R,4S)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride

1-[(3R,4S)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride (PubChem CID 68922966) has the molecular formula C20H24Br2Cl2N2O2 and a molecular weight of 555.14 g/mol. Its IUPAC name is 1-[(3R,4S)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(3R,4S)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride
PubChem CID68922966
Molecular FormulaC20H24Br2Cl2N2O2
Molecular Weight555.14 g/mol
Exact Mass551.96
IUPAC Name1-[(3R,4S)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride
SMILESBrc1cc(Br)cc(CO[C@H]2COc3ccccc3[C@@H]2N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C20H22Br2N2O2.2ClH/c21-15-9-14(10-16(22)11-15)12-25-19-13-26-18-4-2-1-3-17(18)20(19)24-7-5-23-6-8-24;;/h1-4,9-11,19-20,23H,5-8,12-13H2;2*1H/t19-,20-;;/m0../s1
InChIKeyPFFVJZLSBUDGER-TULUPMBKSA-N
XLogP4.98
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.14
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride?
The IUPAC name of 1-[(3R,4S)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride (CID 68922966) is 1-[(3R,4S)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(3R,4S)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(3R,4S)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride is Brc1cc(Br)cc(CO[C@H]2COc3ccccc3[C@@H]2N2CCNCC2)c1.Cl.Cl.
What is the InChIKey of 1-[(3R,4S)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride?
The InChIKey is PFFVJZLSBUDGER-TULUPMBKSA-N. The full InChI is InChI=1S/C20H22Br2N2O2.2ClH/c21-15-9-14(10-16(22)11-15)12-25-19-13-26-18-4-2-1-3-17(18)20(19)24-7-5-23-6-8-24;;/h1-4,9-11,19-20,23H,5-8,12-13H2;2*1H/t19-,20-;;/m0../s1.
What are the key properties of 1-[(3R,4S)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride?
1-[(3R,4S)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride has a molecular weight of 555.14 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride is sourced from PubChem (CID 68922966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).