1-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(2-methoxyphenyl)piperazine;dihydrochloride

C21H28Cl2N2O2 — CID 3068804

IUPAC1-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(2-methoxyphenyl)piperazine;dihydrochloride
SMILESCOc1ccccc1N1CCN(CC2COc3ccccc3C2)CC1.Cl.Cl
InChIInChI=1S/C21H26N2O2.2ClH/c1-24-21-9-5-3-7-19(21)23-12-10-22(11-13-23)15-17-14-18-6-2-4-8-20(18)25-16-17;;/h2-9,17H,10-16H2,1H3;2*1H
InChIKeyJNOOKMVVTGIABV-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.91
Rot. Bonds4

About 1-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(2-methoxyphenyl)piperazine;dihydrochloride

1-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(2-methoxyphenyl)piperazine;dihydrochloride (PubChem CID 3068804) has the molecular formula C21H28Cl2N2O2 and a molecular weight of 411.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(2-methoxyphenyl)piperazine;dihydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(2-methoxyphenyl)piperazine;dihydrochloride
PubChem CID3068804
Molecular FormulaC21H28Cl2N2O2
Molecular Weight411.37 g/mol
Exact Mass410.15
IUPAC Name1-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(2-methoxyphenyl)piperazine;dihydrochloride
SMILESCOc1ccccc1N1CCN(CC2COc3ccccc3C2)CC1.Cl.Cl
InChIInChI=1S/C21H26N2O2.2ClH/c1-24-21-9-5-3-7-19(21)23-12-10-22(11-13-23)15-17-14-18-6-2-4-8-20(18)25-16-17;;/h2-9,17H,10-16H2,1H3;2*1H
InChIKeyJNOOKMVVTGIABV-UHFFFAOYSA-N
XLogP3.91
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(2-methoxyphenyl)piperazine;dihydrochloride?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(2-methoxyphenyl)piperazine;dihydrochloride (CID 3068804) is 1-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(2-methoxyphenyl)piperazine;dihydrochloride.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(2-methoxyphenyl)piperazine;dihydrochloride?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(2-methoxyphenyl)piperazine;dihydrochloride is COc1ccccc1N1CCN(CC2COc3ccccc3C2)CC1.Cl.Cl.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(2-methoxyphenyl)piperazine;dihydrochloride?
The InChIKey is JNOOKMVVTGIABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2.2ClH/c1-24-21-9-5-3-7-19(21)23-12-10-22(11-13-23)15-17-14-18-6-2-4-8-20(18)25-16-17;;/h2-9,17H,10-16H2,1H3;2*1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(2-methoxyphenyl)piperazine;dihydrochloride?
1-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(2-methoxyphenyl)piperazine;dihydrochloride has a molecular weight of 411.37 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(2-methoxyphenyl)piperazine;dihydrochloride is sourced from PubChem (CID 3068804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).